Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43430
Common Name:	Anastrozole
Systematic Name:	2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
RefMet Name:	Anastrozole
Synonyms:	[PubChem Synonyms]
Exact Mass:	293.1640 (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:	C17H19N5
InChIKey:	YBBLVLTVTVSKRW-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpropanes [C0002811]
ClassyFire direct parent:	Phenylpropanes [C0002811]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C#N)c1cc(cc(c1)C(C)(C)C#N)Cn1cncn1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2187
CHEBI ID:	2704
HMDB ID:	HMDB0015348
KEGG ID:	C08159
Chemspider ID:	2102
EPA CompTox DB:	DTXCID202607
Plant Metabolite Hub(Pmhub):	MS000007864

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	287.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	78.29 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	2.93
Molar Refractivity:	82.84
Fraction sp3 Carbons:	0.41
sp3 Carbons:	7

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