ContaminantDB: Carprofen

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:23:16 UTC

Update Date

2016-11-09 01:15:50 UTC

Accession Number

CHEM018608

Identification

Common Name

Carprofen

Class

Small Molecule

Description

Propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-6-Chloro-alpha-methylcarbazole-2-acetic acid	ChEBI
(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid	ChEBI
2-(6-Chloro-9H-carbazol-2-yl)-propionic acid	ChEBI
6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid	ChEBI
Carprofene	ChEBI
Carprofeno	ChEBI
Carprofenum	ChEBI
Rimadyl	Kegg
(+-)-6-Chloro-a-methylcarbazole-2-acetate	Generator
(+-)-6-Chloro-a-methylcarbazole-2-acetic acid	Generator
(+-)-6-Chloro-alpha-methylcarbazole-2-acetate	Generator
(+-)-6-Chloro-α-methylcarbazole-2-acetate	Generator
(+-)-6-Chloro-α-methylcarbazole-2-acetic acid	Generator
(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoate	Generator
2-(6-Chloro-9H-carbazol-2-yl)-propionate	Generator
6-Chloro-a-methyl-9H-carbazole-2-acetate	Generator
6-Chloro-a-methyl-9H-carbazole-2-acetic acid	Generator
6-Chloro-alpha-methyl-9H-carbazole-2-acetate	Generator
6-Chloro-α-methyl-9H-carbazole-2-acetate	Generator
6-Chloro-α-methyl-9H-carbazole-2-acetic acid	Generator
2-(6-Chloro-9H-carbazol-2-yl)propanoic acid	HMDB
6-Chloro-alpha-methylcarbazole-2-acetic acid	HMDB
(R)-Isomer OF carprofen	HMDB
(S)-Isomer OF carprofen	HMDB
Carprofen, (S)-isomer	HMDB
(+-)-Isomer OF carprofen	HMDB
Carprofen, (+-)-isomer	HMDB
Carprofen, (R)-isomer	HMDB

Chemical Formula

C₁₅H₁₂ClNO₂

Average Molecular Mass

273.714 g/mol

Monoisotopic Mass

273.056 g/mol

CAS Registry Number

53716-49-7

IUPAC Name

2-(6-chloro-9H-carbazol-2-yl)propanoic acid

Traditional Name

carprofen

SMILES

CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1

InChI Identifier

InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)

InChI Key

PUXBGTOOZJQSKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indole
Aryl chloride
Aryl halide
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organochloride
Organohalogen compound
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organochlorine compound (CHEBI:364453 )
carbazoles (CHEBI:364453 )

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	0.0038 g/L	ALOGPS
logP	4.09	ALOGPS
logP	3.88	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.16 m³·mol⁻¹	ChemAxon
Polarizability	28.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2290000000-8e764c2da7663d646e65	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9066000000-a8e76536064f58e75c0b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0006-2910000000-d2961d6d33669b09ac4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-bbfca556ca844825bcaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kdi-0090000000-e1ce007088ba09013079	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-1390000000-fc5022b898e71ff8c6b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-6740a199277a7baa3bb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0090000000-44c304e6c89130ee3c8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0wbc-6790000000-894ded030da574fd900f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0090000000-31993c6f749285c221f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-7153ca460f92875f99cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0490000000-c63ce88239e47609a5fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-b0a34778cae3fe8a802d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-5090000000-3f0a01f697769e871da5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9020000000-95a620ddb1bb04bf15da	Spectrum