Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53066
Common Name:	Chlorphenesin carbamate
Systematic Name:	3-(4-chlorophenoxy)-2-hydroxypropyl carbamate
RefMet Name:	Chlorphenesin carbamate
Synonyms:	1,2-propanediol-3-(p-chlorophenoxy)-1-carbamate; 3-(4-chlorophenoxy)-1,2-propanediol-1-carbamate; 3-(p-chlorophenoxy)-1,2-propanediol 1-carbamate; 3-(p-chlorophenoxy)-2-hydroxypropyl carbamate; Chlorphenesin carbamate; carbamic acid 3-(p-chlorophenoxy)-2-hydroxypropyl ester [PubChem Synonyms]
Exact Mass:	245.0455 (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:	C10H12ClNO4
InChIKey:	SKPLBLUECSEIFO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	c1cc(ccc1Cl)OCC(COC(=O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2724
CHEBI ID:	3643
KEGG ID:	C07930
EPA CompTox DB:	DTXCID002803
Plant Metabolite Hub(Pmhub):	MS000019705

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	209.11 Å3 molecule-1
Toplogical Polar Sufrace Area:	81.78 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	2.03
Molar Refractivity:	59.98
Fraction sp3 Carbons:	0.30
sp3 Carbons:	3

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