Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42951
Common Name:	Efavirenz
Systematic Name:	(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one
RefMet Name:	Efavirenz
Synonyms:	[PubChem Synonyms]
Exact Mass:	315.0274 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H9ClF3NO2
InChIKey:	XPOQHMRABVBWPR-ZDUSSCGKSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazines [C0001396]
ClassyFire subclass:	Benzoxazines [C0001396]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C1CC1C#C[C@]1(c2cc(ccc2NC(=O)O1)Cl)C(F)(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	64139
CHEBI ID:	119486
HMDB ID:	HMDB0014763
KEGG ID:	C08088
Chemspider ID:	57715
EPA CompTox DB:	DTXCID30210019
Plant Metabolite Hub(Pmhub):	MS000007861

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	248.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.40 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	4.36
Molar Refractivity:	70.30
Fraction sp3 Carbons:	0.36
sp3 Carbons:	5

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y