Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.

Compound

	ID:	16
	Name:	2-Methylheptane
	Description:	SMILES changed to match name.
	Labels:	Blood, in_vitro
	CAS:
	InChi Code:	InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3

Properties

logBB: Blood-brain distribution

Value	Source or prediction
0.86	experimental value
0.8324	Eq4: Model for VOCs, in vitro (Training set)
0.8666	Eq5: Model for all chemicals, in vivo and in vitro (Training set)

Links to External Resources

Link	Resource description
DTXSID2060460	US EPA CompTox Dashboard