ContaminantDB: Chloramphenicol palmitate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:38:21 UTC

Update Date

2026-04-14 19:52:30 UTC

Accession Number

CHEM019930

Identification

Common Name

Chloramphenicol palmitate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CAP-palmitate	ChEBI
Chloramphenicol monopalmitate	ChEBI
Chloromycetin palmitate	ChEBI
Detreopal	ChEBI
Quemicetina	ChEBI
CAP-palmitic acid	Generator
Chloramphenicol monopalmitic acid	Generator
Chloromycetin palmitic acid	Generator
Chloramphenicol palmitic acid	Generator
Chloramphenicol palmitate, diammonium salt	MeSH
Chloramphenicol palmitate, monopalmitate	MeSH
Chloramphenicol palmitate, monoammonium salt	MeSH
[(2R,3R)-2-[(2,2-Dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoic acid	Generator
Chloramphenicol palmitate	MeSH

Chemical Formula

C₂₇H₄₂Cl₂N₂O₆

Average Molecular Mass

561.540 g/mol

Monoisotopic Mass

560.242 g/mol

CAS Registry Number

530-43-8

IUPAC Name

2,2-dichloro-N-[(1R,2R)-3-(hexadecanoyloxy)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]ethanimidic acid

Traditional Name

2,2-dichloro-N-[(1R,2R)-3-(hexadecanoyloxy)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]ethanimidic acid

SMILES

[H][C@@](O)(C1=CC=C(C=C1)N(=O)=O)[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)N=C(O)C(Cl)Cl

InChI Identifier

InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1

InChI Key

PXKHGMGELZGJQE-ILBGXUMGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Fatty acid ester
Fatty acyl
Carboxamide group
Carboxylic acid ester
Organic nitro compound
C-nitro compound
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organochloride
Alkyl halide
Organohalogen compound
Organic oxygen compound
Alcohol
Alkyl chloride
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Carbonyl group
Aromatic alcohol
Organic zwitterion
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

palmitate ester (CHEBI:3605 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	7.41	ALOGPS
logP	8.23	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	0.24	ChemAxon
pKa (Strongest Basic)	2.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.94 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	147.31 m³·mol⁻¹	ChemAxon
Polarizability	61.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0200090000-75f52790ce0492a95e40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bti-2520090000-12813fdb8f1eef18f2f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r6-9610000000-7cc0d015cf9a2f306e5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0130090000-54346b5249d91ab8eeef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2390030000-c4edf763000210b4e278	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a70-4690000000-574d8fb01d3366fa939b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001468

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chloramphenicol

Chemspider ID

Not Available

ChEBI ID

3605

PubChem Compound ID

443382

Kegg Compound ID

C11726

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chloramphenicol palmitate (CHEM019930)

Structure for CHEM019930: Chloramphenicol palmitate