Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56051
Common Name:	Pyraclofos
Systematic Name:	O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl phosphorothioate
Synonyms:	Boltage; O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl thiophosphate; Phosphorothioic acid, O-(1-(4-chlorophenyl)-1H-pyrazol-4-yl) O-ethyl S-propyl ester; Voltage [PubChem Synonyms]
Exact Mass:	360.0464 (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:	C14H18ClN2O3PS
InChIKey:	QHGVXILFMXYDRS-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azoles
ClassyFire subclass:	Pyrazoles
ClassyFire direct parent:	Phenylpyrazoles
Massbank MS spectra:	View MS spectra
SMILES:	CCCSP(=O)(OCC)Oc1cnn(c1)c1ccc(cc1)Cl
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	93460
CHEBI ID:	38876
HMDB ID:	HMDB0256939
EPA CompTox DB:	DTXCID2032263
Plant Metabolite Hub(Pmhub):	MS000002407

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	292.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	53.35 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	5.76
Molar Refractivity:	92.16
Fraction sp3 Carbons:	0.36
sp3 Carbons:	5

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.