Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4MA4PW9ML5
EPA CompTox DTXSID00172711

Structure

InChI Key ABHOEQJNEOMTEK-UHFFFAOYSA-N
Smiles Oc1cc(cc(O)c1)C#N
InChI
InChI=1S/C7H5NO2/c8-4-5-1-6(9)3-7(10)2-5/h1-3,9-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N1O2
Molecular Weight 135.03
AlogP 0.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 64.25
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 19179-36-3
NORMAN SUSDAT
FDA SRS 4MA4PW9ML5
PubChem 87952
ChemSpider 79349.0