Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70198807

Structure

InChI Key WBQWCMNVBGTAAM-UHFFFAOYSA-N
Smiles CCC(C)(C)c1cc(c(OCCCC(=O)Cl)cc1)C(C)(C)CC
InChI
InChI=1S/C20H31ClO2/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H31Cl1O2
Molecular Weight 338.2
AlogP 5.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 26.3
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 50772-29-7
NORMAN SUSDAT
PubChem 3016554
ChemSpider 2284485.0