Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N6BX267ALB
EPA CompTox DTXSID6060428

Structure

InChI Key CHBAWFGIXDBEBT-UHFFFAOYSA-N
Smiles CCCC(C)CCC
InChI
InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18
Molecular Weight 114.14
AlogP 3.22
Number of Rotational Bond 4.0
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 589-53-7
NORMAN SUSDAT
FDA SRS N6BX267ALB
PubChem 11512
ChemSpider 11028.0