2,6-dihydroxybenzoic acid;hydrate

C7H8O5 — CID 169225453

IUPAC2,6-dihydroxybenzoic acid;hydrate
SMILESO.O=C(O)c1c(O)cccc1O
InChIInChI=1S/C7H6O4.H2O/c8-4-2-1-3-5(9)6(4)7(10)11;/h1-3,8-9H,(H,10,11);1H2
InChIKeyYSCAPWANMHGWAY-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.03
Rot. Bonds1

About 2,6-dihydroxybenzoic acid;hydrate

2,6-dihydroxybenzoic acid;hydrate (PubChem CID 169225453) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 2,6-dihydroxybenzoic acid;hydrate.

Molecular Properties

Compound Name2,6-dihydroxybenzoic acid;hydrate
PubChem CID169225453
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name2,6-dihydroxybenzoic acid;hydrate
SMILESO.O=C(O)c1c(O)cccc1O
InChIInChI=1S/C7H6O4.H2O/c8-4-2-1-3-5(9)6(4)7(10)11;/h1-3,8-9H,(H,10,11);1H2
InChIKeyYSCAPWANMHGWAY-UHFFFAOYSA-N
XLogP-0.03
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,6-dihydroxybenzoic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-carboxy-3-hydroxyphenolate
CID 54676638
2-(2-carboxy-3-hydroxyphenoxy)-6-hydroxybenzoic acid
CID 18628402
bis(2-carboxy-3-hydroxyphenolate);iron(2+)
CID 160551769
2-carboxyoxy-6-hydroxybenzoic acid
CID 18430416
2-anilino-6-hydroxybenzoic acid
CID 154369183
2-hydroxy-6-(triazol-2-yl)benzoic acid
CID 84672925
2-hydroxynaphthalene-1,8-dicarboxylic acid
CID 19938987
2-hydroxy-6-[(2S)-2-hydroxypropyl]benzoic acid
CID 162921751
2,3,5-trihydroxynaphthalene-1-carboxylic acid
CID 57055714
3-benzoyl-2,4,6-trihydroxybenzoic acid
CID 154360327
2-hydroxy-6-(5-hydroxypentyl)benzoic acid
CID 127037290
2-hydroxy-6-(15-hydroxypentadecyl)benzoic acid
CID 177472743

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxybenzoic acid;hydrate?
The IUPAC name of 2,6-dihydroxybenzoic acid;hydrate (CID 169225453) is 2,6-dihydroxybenzoic acid;hydrate.
What is the SMILES notation for 2,6-dihydroxybenzoic acid;hydrate?
The canonical SMILES for 2,6-dihydroxybenzoic acid;hydrate is O.O=C(O)c1c(O)cccc1O.
What is the InChIKey of 2,6-dihydroxybenzoic acid;hydrate?
The InChIKey is YSCAPWANMHGWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.H2O/c8-4-2-1-3-5(9)6(4)7(10)11;/h1-3,8-9H,(H,10,11);1H2.
What are the key properties of 2,6-dihydroxybenzoic acid;hydrate?
2,6-dihydroxybenzoic acid;hydrate has a molecular weight of 172.14 g/mol, XLogP of -0.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxybenzoic acid;hydrate is sourced from PubChem (CID 169225453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).