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
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenylhydrazines
ClassyFire direct parent:	Phenylhydrazines
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
EPA CompTox DB:	DTXCID5020990
Plant Metabolite Hub(Pmhub):	MS000022150

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.