ContaminantDB: Chromate(1-), bis[2-(3-chlorophenyl)-2,4-dihydro-4-[2-[2-(hydroxy-.kappa.O)-5-(methylsulfonyl)phenyl]diazenyl-.kappa.N1]-5-methyl-3H-pyrazol-3-onato(2-)-.kappa.O3]-, sodium (1:1)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:57:36 UTC

Update Date

2016-11-09 01:14:36 UTC

Accession Number

CHEM012537

Identification

Common Name

Chromate(1-), bis[2-(3-chlorophenyl)-2,4-dihydro-4-[2-[2-(hydroxy-.kappa.O)-5-(methylsulfonyl)phenyl]diazenyl-.kappa.N1]-5-methyl-3H-pyrazol-3-onato(2-)-.kappa.O3]-, sodium (1:1)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methyl-1,3-oxazole-5-carboximidate	Generator

Chemical Formula

C₅H₆N₂O₂

Average Molecular Mass

126.115 g/mol

Monoisotopic Mass

126.043 g/mol

CAS Registry Number

51147-75-2

IUPAC Name

4-methyl-1,3-oxazole-5-carboximidic acid

Traditional Name

4-methyl-1,3-oxazole-5-carboximidic acid

SMILES

CC1=C(OC=N1)C(O)=N

InChI Identifier

InChI=1S/C5H6N2O2/c1-3-4(5(6)8)9-2-7-3/h2H,1H3,(H2,6,8)

InChI Key

HBKBZJZRIWAICY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

2-heteroaryl carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
4,5-disubstituted 1,3-oxazole
Azole
Oxazole
Heteroaromatic compound
Primary carboxylic acid amide
Organoheterocyclic compound
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.44 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-0.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.97	ChemAxon
pKa (Strongest Basic)	3.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.11 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.25 m³·mol⁻¹	ChemAxon
Polarizability	11.72 Å³	ChemAxon
Number of Rings	1	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	splash10-01t9-0900000000-dc9c4a469aa6f60e1741	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-27eb1533a73b425f9d28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-92d0690657c917cbf8d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-a02a6855b88a55187d75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9200000000-bd47e0ba88f1af68c628	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-c0664ba758b1bed8be82	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

78581

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

Chromate(1-), bis[2-(3-chlorophenyl)-2,4-dihydro-4-[2-[2-(hydroxy-.kappa.O)-5-(methylsulfonyl)phenyl]diazenyl-.kappa.N1]-5-methyl-3H-pyrazol-3-onato(2-)-.kappa.O3]-, sodium (1:1) (CHEM012537)

Structure for CHEM012537: Chromate(1-), bis[2-(3-chlorophenyl)-2,4-dihydro-4-[2-[2-(hydroxy-.kappa.O)-5-(methylsulfonyl)phenyl]diazenyl-.kappa.N1]-5-methyl-3H-pyrazol-3-onato(2-)-.kappa.O3]-, sodium (1:1)