Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50595835

Structure

InChI Key OXPUOKDPOMJNKA-UHFFFAOYSA-N
Smiles CC1=CC=C(C=C1)C1CCC(CC1)C1CCC(CCC=C)CC1
InChI
InChI=1S/C23H34/c1-3-4-5-19-8-12-21(13-9-19)23-16-14-22(15-17-23)20-10-6-18(2)7-11-20/h3,6-7,10-11,19,21-23H,1,4-5,8-9,12-17H2,2H3/t19-,21-,22-,23-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H34
Molecular Weight 310.27
AlogP 7.04
Number of Rotational Bond 5.0
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 129738-42-7
NORMAN SUSDAT
PubChem 18724321
ChemSpider 13990457.0