Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID801008324

Structure

InChI Key VXHIWXYHLJWULK-UHFFFAOYSA-N
Smiles O=C(NC1=CC(Cl)=C(C(Cl)=C1O)C)C(OC2=CC=C(C=C2C(C)(C)CC)C(C)(C)CC)CCCC
InChI
InChI=1/C29H41Cl2NO3/c1-9-12-13-24(27(34)32-22-17-21(30)18(4)25(31)26(22)33)35-23-15-14-19(28(5,6)10-2)16-20(23)29(7,8)11-3/h14-17,24,33H,9-13H2,1-8H3,(H,32,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H41Cl2NO3
Molecular Weight 521.25
AlogP 9.61
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 62.05
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 88725-29-5
NORMAN SUSDAT
PubChem 3021336