Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 23PA2PMP9F
EPA CompTox DTXSID8062282

Structure

InChI Key UYGBSRJODQHNLQ-UHFFFAOYSA-N
Smiles Cc1cc(C=O)cc(C)c1O
InChI
InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O2
Molecular Weight 150.07
AlogP 1.82
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2233-18-3
NORMAN SUSDAT
FDA SRS 23PA2PMP9F
PubChem 75222
ChemSpider 67767.0