Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40189065

Structure

InChI Key OCTONCPZMJYQLP-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCSCCCCCCCCCCCCCC
InChI
InChI=1S/C28H58S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H58S1
Molecular Weight 426.43
AlogP 11.12
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 26.0
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 35599-83-8
NORMAN SUSDAT
PubChem 94980
ChemSpider 85701.0