3-amino-5-methoxycarbonylbenzoic acid (CED0228979)

Record Information
Version1.0
Creation Date2026-08-26 00:01:12 UTC
Update Date2026-08-26 00:01:12 UTC
SynCED IDCED0228979
Secondary Accession Numbers
  • CHEM272554
Identification
Common Name3-amino-5-methoxycarbonylbenzoic acid
ClassSmall Molecule
Description
3-amino-5-methoxycarbonylbenzoic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C9H9NO4 and an average molecular weight of 195.17 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9NO4
Average Molecular Mass195.170 g/mol
Monoisotopic Mass195.053 g/mol
CAS Registry Number28179-47-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H9NO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,10H2,1H3,(H,11,12)
InChI KeyQGGKQIDRZUUHAR-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2278.0 Log mg/kg [1300:4100]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureD-aspartate oxidaseQ922Z0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.424
Applicability Domain
0.424
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Click to view 3D structureD-aspartate oxidaseD3ZDM7Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.424
Applicability Domain
0.424
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.424
Statistical Significance
0.007
Supporting Reference Compounds
372
E-value
54.8837
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.424
Statistical Significance
0.0094
Supporting Reference Compounds
472
E-value
73.1783
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.424
Statistical Significance
0.0045
Supporting Reference Compounds
242
E-value
35.0322
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.424
Statistical Significance
0.0069
Supporting Reference Compounds
332
E-value
53.7938
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.424
Statistical Significance
0.0032
Supporting Reference Compounds
172
E-value
25.301
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.424
Statistical Significance
0.0083
Supporting Reference Compounds
407
E-value
64.3813
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.424
Statistical Significance
0.0068
Supporting Reference Compounds
151
E-value
52.6261
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.424
Statistical Significance
0.012
Supporting Reference Compounds
165
E-value
93.6526
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.371
Statistical Significance
0.0122
Supporting Reference Compounds
193
E-value
94.6646
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.424
Statistical Significance
0.0041
Supporting Reference Compounds
64
E-value
32.3074
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.459
Statistical Significance
0.001
Supporting Reference Compounds
45
E-value
8.17417
Lysine-specific demethylase 4C structureClick to view 3D structureLysine-specific demethylase 4CQ9H3R0HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.459
Statistical Significance
0.0031
Supporting Reference Compounds
72
E-value
23.9776
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.459
Statistical Significance
0.0011
Supporting Reference Compounds
35
E-value
8.64126
Click to view 3D structureCarbonic anhydraseQ2PCB5Dicentrarchus labraxPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.367
Statistical Significance
3.00e-04
Supporting Reference Compounds
9
E-value
2.33548
Click to view 3D structureLysine-specific demethylase 3AQ9Y4C1HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.459
Statistical Significance
0.0012
Supporting Reference Compounds
21
E-value
9.03051
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.326
Statistical Significance
0.0066
Supporting Reference Compounds
95
E-value
51.6919
Lysine-specific demethylase 4E structureClick to view 3D structureLysine-specific demethylase 4EB2RXH2HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.459
Statistical Significance
0.0028
Supporting Reference Compounds
39
E-value
21.5642
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.355
Statistical Significance
0.0206
Supporting Reference Compounds
157
E-value
160.759
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.348
Statistical Significance
0.0183
Supporting Reference Compounds
128
E-value
142.698
Intracellular chorismate mutase structureClick to view 3D structureIntracellular chorismate mutaseP9WIC1Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.271 Low confidence
Statistical Significance
5.70e-04
Supporting Reference Compounds
1
E-value
4.43741
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.355
Statistical Significance
0.0127
Supporting Reference Compounds
70
E-value
98.7128
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.294 Low confidence
Statistical Significance
0.0507
Supporting Reference Compounds
343
E-value
394.54
Click to view 3D structureAcrosinP10323HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.318
Statistical Significance
0.0018
Supporting Reference Compounds
3
E-value
14.1686
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available