Benzoic acid, 4-methoxy-3-nitro- (CED0127435)

Record Information
Version1.0
Creation Date2026-03-26 19:22:28 UTC
Update Date2026-08-25 01:48:30 UTC
SynCED IDCED0127435
Secondary Accession Numbers
  • CHEM056171
Identification
Common NameBenzoic acid, 4-methoxy-3-nitro-
ClassSmall Molecule
Description
Benzoic acid, 4-methoxy-3-nitro- is an organic compound with the formula C8H7N1O5 and an average molecular weight of 197.15 g/mol. Benzoic acid, 4-methoxy-3-nitro- belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has been found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Methoxy-3-nitrobenzoateGenerator
Chemical FormulaC8H7N1O5
Average Molecular Mass197.146 g/mol
Monoisotopic Mass197.032 g/mol
CAS Registry Number89-41-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC1=CC=C(C=C1[N+]([O-])=O)C(O)=O
InChI IdentifierInChI=1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChI KeyANXBDAFDZSXOPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentNitrobenzoic acids and derivatives
Alternative Parents
Substituents
  • Nitrobenzoate
  • Nitrophenyl ether
  • P-methoxybenzoic acid or derivatives
  • Benzoic acid
  • Nitrobenzene
  • Methoxyaniline
  • Phenoxy compound
  • Nitroaromatic compound
  • Anisole
  • Benzoyl
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
2559.0 Log mg/kg [1400:4500]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
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Secreted chorismate mutase structureClick to view 3D structureSecreted chorismate mutaseP9WIB9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.456
Applicability Domain
0.456
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
0.408
Applicability Domain
0.606
Statistical Significance
0.0051
Supporting Reference Compounds
372
E-value
40.0145
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.408
Applicability Domain
0.606
Statistical Significance
0.0067
Supporting Reference Compounds
472
E-value
52.159
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.408
Applicability Domain
0.606
Statistical Significance
0.005
Supporting Reference Compounds
332
E-value
39.0025
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.408
Applicability Domain
0.606
Statistical Significance
0.006
Supporting Reference Compounds
407
E-value
46.7874
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.407
Applicability Domain
0.606
Statistical Significance
0.0031
Supporting Reference Compounds
242
E-value
24.3668
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.407
Applicability Domain
0.606
Statistical Significance
0.0024
Supporting Reference Compounds
172
E-value
18.3724
Intracellular chorismate mutase structureClick to view 3D structureIntracellular chorismate mutaseP9WIC1Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.379
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.606
Statistical Significance
0.0042
Supporting Reference Compounds
193
E-value
32.6188
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.469
Statistical Significance
0.0016
Supporting Reference Compounds
57
E-value
12.2223
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.469
Statistical Significance
0.0014
Supporting Reference Compounds
40
E-value
10.5875
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.444
Statistical Significance
0.0045
Supporting Reference Compounds
151
E-value
34.8764
Protoporphyrinogen oxidase, mitochondrial structureClick to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.345
Statistical Significance
1.40e-04
Supporting Reference Compounds
1
E-value
1.08989
Click to view 3D structureMetabotropic glutamate receptor 4Q68EF4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.339
Statistical Significance
1.20e-04
Supporting Reference Compounds
1
E-value
0.934191
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.444
Statistical Significance
0.008
Supporting Reference Compounds
165
E-value
62.2015
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.348
Statistical Significance
0.0031
Supporting Reference Compounds
166
E-value
24.0554
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.4
Statistical Significance
0.0017
Supporting Reference Compounds
115
E-value
13.0008
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.385
Statistical Significance
0.0056
Supporting Reference Compounds
118
E-value
43.7513
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.34
Statistical Significance
0.0022
Supporting Reference Compounds
117
E-value
17.3604
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.318
Statistical Significance
0.0031
Supporting Reference Compounds
1
E-value
24.2111
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.385
Statistical Significance
0.0059
Supporting Reference Compounds
296
E-value
45.6975
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.348
Statistical Significance
0.0974
Supporting Reference Compounds
1301
E-value
758.096
Catechol O-methyltransferase structureClick to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.4
Statistical Significance
5.20e-04
Supporting Reference Compounds
15
E-value
4.04816
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.386
Statistical Significance
0.0117
Supporting Reference Compounds
201
E-value
91.3171
Mas-related G-protein coupled receptor member X4 structureClick to view 3D structureMas-related G-protein coupled receptor member X4Q96LA9HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.37
Statistical Significance
0.0024
Supporting Reference Compounds
7
E-value
18.606
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID66640
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available