Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070405

Structure

InChI Key PTHLFCDJLPZHJW-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C23H38ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-22-18-16-21(17-19-22)23(24)26/h16-19,25H,2-15,20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H38Cl1N1O1
Molecular Weight 379.26
AlogP 7.96
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 29.1
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 66104-71-0
NORMAN SUSDAT
PubChem 105282
ChemSpider 94967.0