Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M2U24OA3UJ
EPA CompTox DTXSID50901230

Structure

InChI Key ZCJLOOJRNPHKAV-UHFFFAOYSA-N
Smiles OC(=O)/C=C/c1ccco1
InChI
InChI=1S/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O3
Molecular Weight 138.03
AlogP 1.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 50.44
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 15690-24-1
NORMAN SUSDAT
FDA SRS M2U24OA3UJ
PubChem 10876
ChemSpider 558553.0