Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1W4VD9085V
EPA CompTox DTXSID3057696

Structure

InChI Key NLMQHXUGJIAKTH-UHFFFAOYSA-N
Smiles Oc1cccc2[nH]ccc12
InChI
InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O1
Molecular Weight 133.05
AlogP 1.87
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Polar Surface Area 36.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2380-94-1
NORMAN SUSDAT
FDA SRS 1W4VD9085V
PubChem 75421
ChemSpider 67953.0