Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40240620

Structure

InChI Key MIWUQSAQQBUPAR-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)OC2=C1C=CC1=CC=CC=C21
InChI
InChI=1S/C15H14O2/c1-15(2)9-13(16)17-14-11-6-4-3-5-10(11)7-8-12(14)15/h3-8H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O2
Molecular Weight 226.1
AlogP 3.43
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 94109-70-3
NORMAN SUSDAT
PubChem 44153231
ChemSpider 57523581.0