1.0 2016-05-22 04:34:17 UTC 2026-08-24 21:15:44 UTC 5-Nitroisophthalic acid SmallMolecule 5-Nitroisophthalic acid (C8H5NO6) is an organic compound with an average molecular weight of 211.13 g/mol. 5-Nitroisophthalic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is identified as being found in or released from seven recorded sources. These sources include drinking water and water supply, specifically drinking water, as well as food, food processing, and cookware in the context of food preservation. It is also associated with household cleaning and consumer products, specifically cigar cigarettes. Additionally, it is found in electrical and electronic equipment, including electric switches, electrically stimulated smoking devices, hybrid capacitors, and conductors or conductive bodies characterised by the conductive materials. The recorded route of exposure for 5-nitroisophthalic acid is oral. 5-nitrobenzene-1,3-dicarboxylic acid C8H5NO6 211.129 211.011686885 5-nitrobenzene-1,3-dicarboxylic acid 5-nitrobenzene-1,3-dicarboxylic acid 618-88-2 OC(=O)C1=CC(=CC(=C1)C(O)=O)N(=O)=O InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13) NBDAHKQJXVLAID-UHFFFAOYSA-N Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Nitrobenzoic acids and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives M-phthalic acid and derivatives Nitroaromatic compounds Nitrobenzenes Organic oxides Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Allyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compound Benzoic acid Benzoyl C-nitro compound Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Meta_phthalic_acid Nitroaromatic compound Nitrobenzene Nitrobenzoate Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compounds Detected and Not Quantified logp 0.8 logp 0.95 ALOGPS logs -2.78 ALOGPS solubility 3.49e-01 g/l ALOGPS logp 1.23 ChemAxon pka_strongest_acidic 3.16 ChemAxon iupac 5-nitrobenzene-1,3-dicarboxylic acid ChemAxon average_mass 211.129 ChemAxon mono_mass 211.011686885 ChemAxon smiles OC(=O)C1=CC(=CC(=C1)C(O)=O)N(=O)=O ChemAxon formula C8H5NO6 ChemAxon inchi InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13) ChemAxon inchikey NBDAHKQJXVLAID-UHFFFAOYSA-N ChemAxon polar_surface_area 120.42 ChemAxon refractivity 47.9 ChemAxon polarizability 17.56 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7267a5d670> 12069 11572