Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67514
Common Name:	Zoxazolamine
Systematic Name:	5-chloro-1,3-benzoxazol-2-amine
RefMet Name:	Zoxazolamine
Synonyms:	2-Amino-5-chlorobenzoxazole; Flexin; 2-Benzoxazolamine, 5-chloro-; Contrazole [PubChem Synonyms]
Exact Mass:	168.0090 (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:	C7H5ClN2O
InChIKey:	YGCODSQDUUUKIV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxazoles [C0000302]
ClassyFire subclass:	Benzoxazoles [C0000302]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	c1cc2c(cc1Cl)nc(N)o2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6103
CHEBI ID:	35053
HMDB ID:	HMDB0260050
KEGG ID:	C13841
EPA CompTox DB:	DTXCID9025245
Plant Metabolite Hub(Pmhub):	MS000001268

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	118.58 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.05 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	2.06
Molar Refractivity:	43.43
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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