Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53030
Common Name:	CCCP
Systematic Name:	N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide
RefMet Name:	CCCP
Synonyms:	(3-chlorophenyl)hydrazonomalononitrile; CCCP; Carbonyl cyanide m-chlorophenyl hydrazone; [(3-chlorophenyl)hydrazono]malononitrile; [(3-chlorophenyl)hydrazono]propanedinitrile; carbonylcyanide-3-chlorophenylhydrazone [PubChem Synonyms]
Exact Mass:	204.0203 (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:	C9H5ClN4
InChIKey:	UGTJLJZQQFGTJD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylhydrazines [C0000113]
ClassyFire direct parent:	Phenylhydrazines [C0000113]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(cc(c1)NN=C(C#N)C#N)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2603
CHEBI ID:	3259
HMDB ID:	HMDB0249720
MetaCyc ID:	CPD-7970
Plant Metabolite Hub(Pmhub):	MS000022150

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	179.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	71.97 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	2.16
Molar Refractivity:	53.74
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