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) (CED0106342)

Record Information

Version

1.0

Creation Date

2016-05-19 03:57:36 UTC

Update Date

2026-08-23 00:20:45 UTC

SynCED ID

CED0106342

Secondary Accession Numbers

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

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) belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has a formula of C5H6N2O2 and an average molecular weight of 126.11 g/mol. It has been found in or released from two recorded sources, specifically indoor air (air, dust & atmospheric transport) and drinking water (drinking water & water supply). Recorded exposure routes for this substance include oral and inhalation.

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-0900000000-dc9c4a469aa6f60e1741	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-27eb1533a73b425f9d28	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-92d0690657c917cbf8d7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1900000000-a02a6855b88a55187d75	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9200000000-bd47e0ba88f1af68c628	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-c0664ba758b1bed8be82	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1424.0 Log mg/kg [800:2500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.242 Low confidence Statistical Significance 0.6338 Supporting Reference Compounds 562 E-value 4934.24
Click to view 3D structure	Beta-lactamase	Q44079	Aeromonas hydrophila	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.2 Low confidence Statistical Significance 0.0197 Supporting Reference Compounds 2 E-value 153.441
Click to view 3D structure	Cytosolic carboxypeptidase 2	Q5U5Z8	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 0.0243 Supporting Reference Compounds 1 E-value 189.174
Click to view 3D structure	Advanced glycosylation end product-specific receptor	Q63495	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.189 Low confidence Statistical Significance 0.0241 Supporting Reference Compounds 1 E-value 187.539
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.2 Low confidence Statistical Significance 0.9257 Supporting Reference Compounds 1029 E-value 7206.66
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.219 Low confidence Statistical Significance 0.9741 Supporting Reference Compounds 1130 E-value 7583.6
Click to view 3D structure	C-C chemokine receptor type 8	P51685	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.219 Low confidence Statistical Significance 0.1741 Supporting Reference Compounds 17 E-value 1355.35
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.205 Low confidence Statistical Significance 0.9474 Supporting Reference Compounds 906 E-value 7375.2
Click to view 3D structure	Lysine-specific demethylase 4C	Q9H3R0	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.189 Low confidence Statistical Significance 0.5343 Supporting Reference Compounds 72 E-value 4159.64
Click to view 3D structure	Lysine-specific demethylase 4E	B2RXH2	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.189 Low confidence Statistical Significance 0.3234 Supporting Reference Compounds 39 E-value 2517.8
Click to view 3D structure	Lysine-specific demethylase 3A	Q9Y4C1	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.189 Low confidence Statistical Significance 0.2478 Supporting Reference Compounds 21 E-value 1929.1
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.189 Low confidence Statistical Significance 0.9829 Supporting Reference Compounds 1498 E-value 7651.8
Click to view 3D structure	Lysine-specific demethylase 5A	P29375	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.189 Low confidence Statistical Significance 0.3882 Supporting Reference Compounds 38 E-value 3022.42
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.196 Low confidence Statistical Significance 0.9567 Supporting Reference Compounds 967 E-value 7447.83
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.189 Low confidence Statistical Significance 0.3678 Supporting Reference Compounds 45 E-value 2863.29
Click to view 3D structure	Lysine-specific demethylase 4D	Q6B0I6	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.189 Low confidence Statistical Significance 0.2152 Supporting Reference Compounds 20 E-value 1675.24
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.185 Low confidence Statistical Significance 0.9475 Supporting Reference Compounds 861 E-value 7376.37
Click to view 3D structure	NADPH--cytochrome P450 reductase	P16435	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.175 Low confidence Statistical Significance 0.0045 Supporting Reference Compounds 1 E-value 35.0322
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.189 Low confidence Statistical Significance 0.302 Supporting Reference Compounds 35 E-value 2350.97
Click to view 3D structure	D-amino-acid oxidase	P14920	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.189 Low confidence Statistical Significance 0.1679 Supporting Reference Compounds 32 E-value 1306.93
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.185 Low confidence Statistical Significance 0.9603 Supporting Reference Compounds 1103 E-value 7475.63
Click to view 3D structure	C-C chemokine receptor type 1	P32246	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.219 Low confidence Statistical Significance 0.559 Supporting Reference Compounds 54 E-value 4351.77
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.219 Low confidence Statistical Significance 0.9373 Supporting Reference Compounds 451 E-value 7297.04
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.2 Low confidence Statistical Significance 0.9728 Supporting Reference Compounds 1157 E-value 7573.02
Click to view 3D structure	Lysine-specific demethylase 5B	Q9UGL1	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.189 Low confidence Statistical Significance 0.5351 Supporting Reference Compounds 50 E-value 4165.48