Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YYH2MYA6S7
EPA CompTox DTXSID80177643

Structure

InChI Key XADGZBXFWQHBDB-UHFFFAOYSA-N
Smiles CCc1ccc(o1)C=O
InChI
InChI=1S/C7H8O2/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O2
Molecular Weight 124.05
AlogP 1.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 30.21
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 23074-10-4
NORMAN SUSDAT
FDA SRS YYH2MYA6S7
PubChem 89989
ChemSpider 81236.0