Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MRV2PZ9ZV1
EPA CompTox DTXSID90199699

Structure

InChI Key QHVNQIJBHWOZRJ-UHFFFAOYSA-N
Smiles CCC(=O)c1cc(C)ccc1
InChI
InChI=1S/C10H12O/c1-3-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O1
Molecular Weight 148.09
AlogP 2.59
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 51772-30-6
NORMAN SUSDAT
FDA SRS MRV2PZ9ZV1
PubChem 103965
ChemSpider 9893.0