Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W1U07QA435
EPA CompTox DTXSID8059421

Structure

InChI Key BPIUIOXAFBGMNB-UHFFFAOYSA-N
Smiles CCCCCCOCCCCCC
InChI
InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26O1
Molecular Weight 186.2
AlogP 4.16
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 112-58-3
NORMAN SUSDAT
FDA SRS W1U07QA435
PubChem 8198
ChemSpider 7906.0