Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z3OC8499KG
EPA CompTox DTXSID20185242

Structure

InChI Key SGNZYJXNUURYCH-UHFFFAOYSA-N
Smiles Oc1cc2cc[nH]c2cc1O
InChI
InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O2
Molecular Weight 149.05
AlogP 1.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Polar Surface Area 56.25
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3131-52-0
NORMAN SUSDAT
FDA SRS Z3OC8499KG
PubChem 114683
ChemSpider 102690.0