2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C122H183N31O40 — CID 177126397

About 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 177126397) has the molecular formula C122H183N31O40 and a molecular weight of 2723.98 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 177126397
• Molecular Formula: C122H183N31O40
• Molecular Weight: 2723.98 g/mol
• Exact Mass: 2722.32
• IUPAC Name: 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCCOc2ccc3nccc(C(=O)NCC(=O)N4CCC[C@H]4C#N)c3c2)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C122H183N31O40/c123-70-80-9-7-39-153(80)104(163)73-138-110(174)84-28-36-128-86-23-22-83(67-85(84)86)193-48-8-35-132-111(175)92(140-103(162)74-149-40-42-150(75-107(168)169)44-46-152(77-109(172)173)47-45-151(43-41-149)76-108(170)171)25-27-100(159)139-91(112(176)133-38-52-188-56-60-192-64-62-190-58-54-186-50-30-99(158)130-32-4-2-11-90-116(180)144-88(13-6-34-135-122(126)127)114(178)137-72-102(161)142-96(69-106(166)167)120(184)148-94(118(182)146-90)66-79-16-20-82(155)21-17-79)24-26-97(156)131-37-51-187-55-59-191-63-61-189-57-53-185-49-29-98(157)129-31-3-1-10-89-115(179)143-87(12-5-33-134-121(124)125)113(177)136-71-101(160)141-95(68-105(164)165)119(183)147-93(117(181)145-89)65-78-14-18-81(154)19-15-78/h14-23,28,36,67,80,87-96,154-155H,1-13,24-27,29-35,37-66,68-69,71-77H2,(H,129,157)(H,130,158)(H,131,156)(H,132,175)(H,133,176)(H,136,177)(H,137,178)(H,138,174)(H,139,159)(H,140,162)(H,141,160)(H,142,161)(H,143,179)(H,144,180)(H,145,181)(H,146,182)(H,147,183)(H,148,184)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H4,124,125,134)(H4,126,127,135)/t80-,87-,88-,89-,90-,91?,92?,93+,94+,95-,96-/m0/s1
• InChIKey: IAYFGJNUNFVQLN-SGTUFJBBSA-N
• XLogP: -9.40
• TPSA: 1027.58 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 43
• Rotatable Bonds: 82
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2723.98
LogP ≤ 5	-9.40
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 177126397) is 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCCOc2ccc3nccc(C(=O)NCC(=O)N4CCC[C@H]4C#N)c3c2)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is IAYFGJNUNFVQLN-SGTUFJBBSA-N. The full InChI is InChI=1S/C122H183N31O40/c123-70-80-9-7-39-153(80)104(163)73-138-110(174)84-28-36-128-86-23-22-83(67-85(84)86)193-48-8-35-132-111(175)92(140-103(162)74-149-40-42-150(75-107(168)169)44-46-152(77-109(172)173)47-45-151(43-41-149)76-108(170)171)25-27-100(159)139-91(112(176)133-38-52-188-56-60-192-64-62-190-58-54-186-50-30-99(158)130-32-4-2-11-90-116(180)144-88(13-6-34-135-122(126)127)114(178)137-72-102(161)142-96(69-106(166)167)120(184)148-94(118(182)146-90)66-79-16-20-82(155)21-17-79)24-26-97(156)131-37-51-187-55-59-191-63-61-189-57-53-185-49-29-98(157)129-31-3-1-10-89-115(179)143-87(12-5-33-134-121(124)125)113(177)136-71-101(160)141-95(68-105(164)165)119(183)147-93(117(181)145-89)65-78-14-18-81(154)19-15-78/h14-23,28,36,67,80,87-96,154-155H,1-13,24-27,29-35,37-66,68-69,71-77H2,(H,129,157)(H,130,158)(H,131,156)(H,132,175)(H,133,176)(H,136,177)(H,137,178)(H,138,174)(H,139,159)(H,140,162)(H,141,160)(H,142,161)(H,143,179)(H,144,180)(H,145,181)(H,146,182)(H,147,183)(H,148,184)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H4,124,125,134)(H4,126,127,135)/t80-,87-,88-,89-,90-,91?,92?,93+,94+,95-,96-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 2723.98 g/mol, XLogP of -9.40, 82 rotatable bonds, 31 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 177126397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).