Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70973338

Structure

InChI Key MDJCCLDIFSDFTH-UHFFFAOYSA-N
Smiles O1CC1CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21-23-22/h22H,2-21H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H44O
Molecular Weight 324.34
AlogP 7.82
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 19.0
Polar Surface Area 12.53
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 57744-11-3
NORMAN SUSDAT
PubChem 93787