Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0Q83HDS90W
EPA CompTox DTXSID1061601

Structure

InChI Key CLFRCXCBWIQVRN-UHFFFAOYSA-N
Smiles C1=CC(=C(C=C1O)C=O)O
InChI
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O3
Molecular Weight 138.03
AlogP 0.91
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1194-98-5
NORMAN SUSDAT
FDA SRS 0Q83HDS90W
PubChem 70949
ChemSpider 64111.0