2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride

C8H14ClO12P — CID 88644552

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride
SMILESCC(=O)OP(=O)(O)O.Cl.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C2H5O5P.ClH/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)7-8(4,5)6;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H2,4,5,6);1H
InChIKeyAUGVXDDFTLAYMS-UHFFFAOYSA-N
MW368.62 g/mol
LogP-1.18
Rot. Bonds6

About 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride

2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride (PubChem CID 88644552) has the molecular formula C8H14ClO12P and a molecular weight of 368.62 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride
PubChem CID88644552
Molecular FormulaC8H14ClO12P
Molecular Weight368.62 g/mol
Exact Mass367.99
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride
SMILESCC(=O)OP(=O)(O)O.Cl.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C2H5O5P.ClH/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)7-8(4,5)6;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H2,4,5,6);1H
InChIKeyAUGVXDDFTLAYMS-UHFFFAOYSA-N
XLogP-1.18
TPSA215.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.62
LogP ≤ 5-1.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
acetic acid;azane;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 173355303
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
3-hydroxy-3-phosphonooxycarbonylpentanedioic acid
CID 174874733
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
CID 118416602
disodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid;heptahydrate
CID 173298458
2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
CID 90205726
ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174953632
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;hydroxide;hydrochloride
CID 86661525
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride (CID 88644552) is 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride is CC(=O)OP(=O)(O)O.Cl.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride?
The InChIKey is AUGVXDDFTLAYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C2H5O5P.ClH/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)7-8(4,5)6;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H2,4,5,6);1H.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride?
2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride has a molecular weight of 368.62 g/mol, XLogP of -1.18, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride is sourced from PubChem (CID 88644552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).