Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 69MBN7JF59
EPA CompTox DTXSID30204771

Structure

InChI Key DIXRMZGIJNJUGL-UHFFFAOYSA-N
Smiles CCC(=O)C(CCCCCCOc1ccc(OC)cc1Cl)C(=O)CC
InChI
InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H29Cl1O4
Molecular Weight 368.18
AlogP 5.25
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 52.6
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 56219-57-9
NORMAN SUSDAT
FDA SRS 69MBN7JF59
PubChem 41782
ChemSpider 38124.0