3,5-dinitrobenzoic acid (CHEM042988)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-06-03 10:29:19 UTC
Update Date2026-08-24 01:40:57 UTC
Accession NumberCHEM042988
Identification
Common Name3,5-dinitrobenzoic acid
ClassSmall Molecule
Description3,5-dinitrobenzoic acid (C7H4N2O6) is an organic compound with an average molecular weight of 212.12 g/mol. 3,5-dinitrobenzoic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as part of the benzenoids superclass. The compound has been identified in or released from nine recorded sources. Within the category of household cleaning and consumer products, it is found in soap detergents, perfumes within detergents and soaps, and tobacco pipes. It is also recorded in food, food processing and cookware, specifically in food preservation. Additionally, it is present in drinking water and water supply. In the sector of electrical and electronic equipment, it is associated with hybrid capacitors, electrodes, and coils, conductors or conductive bodies characterised by the conductive materials. The recorded exposure route for this compound is oral.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5-Dinitrobenzenecarboxylic acidChEBI
3,5-DNBAChEBI
3-Carboxy-1,5-dinitrobenzeneChEBI
Dinitrobenzoic acidChEBI
DNBAChEBI
3,5-DinitrobenzenecarboxylateGenerator
DinitrobenzoateGenerator
3,5-DinitrobenzoateGenerator
4-Carboxy-2,6-dinitrophenylHMDB
3,5-Dinitrobenzoic acid, silver saltHMDB
Chemical FormulaC7H4N2O6
Average Molecular Mass212.117 g/mol
Monoisotopic Mass212.007 g/mol
CAS Registry Number99-34-3
IUPAC Name3,5-dinitrobenzoic acid
Traditional Name3,5-dinitrobenzoic acid
SMILESOC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O
InChI IdentifierInChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChI KeyVYWYYJYRVSBHJQ-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
  • Benzoic acid
  • Nitrobenzene
  • Nitroaromatic compound
  • Benzoyl
  • Organic nitro compound
  • C-nitro compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.098 g/LALOGPS
logP1.64ALOGPS
logP1.51ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area128.94 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.96 m³·mol⁻¹ChemAxon
Polarizability16.77 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-7290000000-d316071e39b52ab25c16Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-672fc08ae324866c9cfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-7451b0e6df00f707dea4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-3190000000-a1f20062afce5fa9f061Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-13740c13b6ebcee57a4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-13740c13b6ebcee57a4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0090000000-13740c13b6ebcee57a4cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0246067
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link3,5-Dinitrobenzoic_acid
Chemspider ID7155
ChEBI ID73914
PubChem Compound ID7433
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.