ContaminantDB: chloramphenicol 4-morpholineacetate

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:11:39 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043714

Identification

Common Name

chloramphenicol 4-morpholineacetate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Dichloro-N-(3-hydroxy-1-{[2-(morpholin-4-yl)acetyl]oxy}-1-(4-nitrophenyl)propan-2-yl)ethanimidate	Generator

Chemical Formula

C₁₇H₂₁Cl₂N₃O₇

Average Molecular Mass

450.270 g/mol

Monoisotopic Mass

449.076 g/mol

CAS Registry Number

98145-68-7

IUPAC Name

2,2-dichloro-N-(3-hydroxy-1-{[2-(morpholin-4-yl)acetyl]oxy}-1-(4-nitrophenyl)propan-2-yl)ethanimidic acid

Traditional Name

2,2-dichloro-N-(3-hydroxy-1-{[2-(morpholin-4-yl)acetyl]oxy}-1-(4-nitrophenyl)propan-2-yl)ethanimidic acid

SMILES

OCC(N=C(O)C(Cl)Cl)C(OC(=O)CN1CCOCC1)C1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C17H21Cl2N3O7/c18-16(19)17(25)20-13(10-23)15(11-1-3-12(4-2-11)22(26)27)29-14(24)9-21-5-7-28-8-6-21/h1-4,13,15-16,23H,5-10H2,(H,20,25)

InChI Key

ITLKERMFQPDNAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Phenoxyacetate
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Aralkylamine
Benzenoid
Pyran
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.073 g/L	ALOGPS
logP	1.45	ALOGPS
logP	-0.47	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	0.25	ChemAxon
pKa (Strongest Basic)	4.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.41 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.38 m³·mol⁻¹	ChemAxon
Polarizability	41.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0ue9-0404900000-071ab6b4aa26ca38ef1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pbi-0948400000-bf6ce5e93d317d994ca7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lxx-8912000000-db076d3c5ac05d5bf02b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0305900000-3959eefe4cabb0ee0c31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ff0-4938500000-d9feb2f1533df9e226f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4901000000-6ac43963b98843332cc8	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3062470

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

chloramphenicol 4-morpholineacetate (CHEM043714)

Structure for CHEM043714: chloramphenicol 4-morpholineacetate