ContaminantDB: 5'-Carboxy meloxicam

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:42:28 UTC

Update Date

2016-11-09 01:17:33 UTC

Accession Number

CHEM022620

Identification

Common Name

5'-Carboxy meloxicam

Class

Small Molecule

Description

5'-Carboxy meloxicam is a metabolite of meloxicam. Meloxicam is a nonsteroidal anti-inflammatory drug (NSAID) with analgesic and fever reducer effects. It is a derivative of oxicam, closely related to piroxicam, and falls in the enolic acid group of NSAIDs. It was developed by Boehringer-Ingelheim. (Wikipedia)

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
5-Carboxymeloxicam	MeSH

Chemical Formula

C₁₄H₁₁N₃O₆S₂

Average Molecular Mass

381.384 g/mol

Monoisotopic Mass

381.009 g/mol

CAS Registry Number

130262-93-0

IUPAC Name

2-{[hydroxy(4-hydroxy-2-methyl-1,1-dioxo-2H-1λ⁶,2-benzothiazin-3-yl)methylidene]amino}-1,3-thiazole-5-carboxylic acid

Traditional Name

2-{[hydroxy(4-hydroxy-2-methyl-1,1-dioxo-1λ⁶,2-benzothiazin-3-yl)methylidene]amino}-1,3-thiazole-5-carboxylic acid

SMILES

CN1C(C(O)=NC2=NC=C(S2)C(O)=O)=C(O)C2=CC=CC=C2S1(=O)=O

InChI Identifier

InChI=1S/C14H11N3O6S2/c1-17-10(12(19)16-14-15-6-8(24-14)13(20)21)11(18)7-4-2-3-5-9(7)25(17,22)23/h2-6,18H,1H3,(H,20,21)(H,15,16,19)

InChI Key

MTQQFYLGAZXHTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Not Available

Direct Parent

Benzothiazines

Alternative Parents

Substituents

Benzothiazine
Thiazolecarboxylic acid or derivatives
2,5-disubstituted 1,3-thiazole
Ortho-thiazine
Organosulfonic acid amide
Benzenoid
Azole
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Thiazole
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen 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	0.13 g/L	ALOGPS
logP	0.89	ALOGPS
logP	1.47	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-0.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.36 m³·mol⁻¹	ChemAxon
Polarizability	35.59 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	splash10-02t9-2932000000-a7f0bc66589a977f5c96	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-052f-4594170000-4caefc4adc0213653d21	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0109000000-a7b6e9c00ccea2df2f96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007c-1936000000-cc63492ec1c1e61116e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-6910000000-36e28f499c5c410f492b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-0009000000-126e6e703db8bc725366	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1119000000-1085bb9f62d0f13840d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mo-6930000000-705bd97f5b8b0422fb09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-a1877301d8a32e07c5ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0609000000-45afd520ea8b6b07780e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1931000000-3ddee2f0cf4cb0d942ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00y0-0349000000-5ff75115493f64d6436c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dm-1931000000-b61589e257ebef84fc0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-5893000000-c9a8c2f7ecacca2cdcdc	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

HMDB0060779

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

21896619

ChEBI ID

Not Available

PubChem Compound ID

54750414

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

5'-Carboxy meloxicam (CHEM022620)

Structure for CHEM022620: 5'-Carboxy meloxicam