4-[[methyl(nitroso)carbamoyl]amino]benzoic acid (CED0316338)

Record Information

Version

1.0

Creation Date

2026-09-01 17:35:26 UTC

Update Date

2026-09-01 17:35:26 UTC

SynCED ID

CED0316338

Secondary Accession Numbers

CHEM362318

Identification

Common Name

4-[[methyl(nitroso)carbamoyl]amino]benzoic acid

Class

Small Molecule

Description

4-[[methyl(nitroso)carbamoyl]amino]benzoic acid is a compound with the formula C9H9N3O4. It has an average molecular weight of 223.19 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₉N₃O₄

Average Molecular Mass

Not Available

Monoisotopic Mass

223.059 g/mol

CAS Registry Number

90349-65-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN(C(=O)NC1=CC=C(C=C1)C(=O)O)N=O

InChI Identifier

InChI=1S/C9H9N3O4/c1-12(11-16)9(15)10-7-4-2-6(3-5-7)8(13)14/h2-5H,1H3,(H,10,15)(H,13,14)

InChI Key

LUAOYJDDQIIDIN-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2735.0 Log mg/kg [1500:4900]	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
No Sources linked to this compound

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	O-phosphoserine sulfhydrylase	P9WP53	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.298 Low confidence Statistical Significance 0.0034 Supporting Reference Compounds 1 E-value 26.313
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.326 Statistical Significance 0.0437 Supporting Reference Compounds 317 E-value 340.123
Click to view 3D structure	Histone deacetylase 7	Q8WUI4	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.326 Statistical Significance 0.0176 Supporting Reference Compounds 148 E-value 136.937
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.364 Statistical Significance 0.0178 Supporting Reference Compounds 165 E-value 138.727
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.326 Statistical Significance 0.0122 Supporting Reference Compounds 296 E-value 94.6646
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.32 Statistical Significance 0.0036 Supporting Reference Compounds 93 E-value 28.2593
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.362 Statistical Significance 0.0056 Supporting Reference Compounds 117 E-value 43.5956
Click to view 3D structure	Organic anion transporter 3	O88909	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.415 Applicability Domain 0.415 Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Photosystem II protein D1	P06402	Marchantia polymorpha	Predicted (SEA)	Prediction Confidence Score 0.399 Applicability Domain 0.432 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.415 Statistical Significance 0.0157 Supporting Reference Compounds 472 E-value 122.379
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.415 Statistical Significance 0.0115 Supporting Reference Compounds 332 E-value 89.2931
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.415 Statistical Significance 0.0137 Supporting Reference Compounds 407 E-value 106.965
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.415 Statistical Significance 0.0133 Supporting Reference Compounds 372 E-value 103.384
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.364 Statistical Significance 0.0118 Supporting Reference Compounds 242 E-value 91.9399
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.364 Statistical Significance 0.0098 Supporting Reference Compounds 172 E-value 76.5258
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.391 Statistical Significance 0.0011 Supporting Reference Compounds 47 E-value 8.48557
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.351 Statistical Significance 0.0072 Supporting Reference Compounds 64 E-value 55.8179
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.391 Statistical Significance 0.0023 Supporting Reference Compounds 52 E-value 17.8275
Click to view 3D structure	Retinoic acid receptor alpha	P10276	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.391 Statistical Significance 0.0022 Supporting Reference Compounds 53 E-value 17.5161
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.364 Statistical Significance 0.0114 Supporting Reference Compounds 151 E-value 88.6703
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.326 Statistical Significance 0.0648 Supporting Reference Compounds 553 E-value 504.774
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.32 Statistical Significance 0.002 Supporting Reference Compounds 104 E-value 15.3363
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.364 Statistical Significance 0.0134 Supporting Reference Compounds 193 E-value 104.551
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.32 Statistical Significance 0.011 Supporting Reference Compounds 118 E-value 85.3227
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.326 Statistical Significance 0.0714 Supporting Reference Compounds 497 E-value 556.155