Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55939
Common Name:	Cyanophos
Systematic Name:	O-(4-cyanophenyl) O,O-dimethyl phosphorothioate
Synonyms:	4-(Dimethoxyphosphinothioyloxy)benzonitrile; Ciafos; O,O-Dimethyl O-(4-cyanophenyl) thionophosphate; O,O-Dimethyl-O-p-cyanophenyl phosphorothioate; O-(4-cyanophenyl) O,O-dimethyl thiophosphate; O-p-Cyanophenyl O,O-dimethyl phosphorothioate; Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester [PubChem Synonyms]
Exact Mass:	243.0119 (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:	C9H10NO3PS
InChIKey:	SCKHCCSZFPSHGR-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic thiophosphoric acids and derivatives
ClassyFire subclass:	Thiophosphoric acid esters
ClassyFire direct parent:	Phenyl thiophosphates
Massbank MS spectra:	View MS spectra
SMILES:	COP(=S)(OC)Oc1ccc(cc1)C#N
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	17522
CHEBI ID:	38621
HMDB ID:	HMDB0250614
MetaCyc ID:	CPD-8968
EPA CompTox DB:	DTXCID8021806
Plant Metabolite Hub(Pmhub):	MS000026559

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.