Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2O051W13LH
EPA CompTox DTXSID8058166

Structure

InChI Key YXWCBRDRVXHABN-JCMHNJIXSA-N
Smiles CC1(C)C(C=C(/Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
InChI
InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22Cl2F1N1O3
Molecular Weight 509.1
AlogP 7.93
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 59.32
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 69770-45-2
NORMAN SUSDAT
FDA SRS 2O051W13LH
PubChem 6033664
ChemSpider 4785776.0