1.0 2016-09-30 22:55:15 UTC 2020-05-11 20:45:13 UTC BMDB0002428 BMDB02428 Terephthalic acid 1,4-Benzenedicarboxylic acid p-Benzenedicarboxylic acid Para-benzenedicarboxylic acid TPA 1,4-Benzenedicarboxylate p-Benzenedicarboxylate Para-benzenedicarboxylate Terephthalate Benzene-P-dicarboxylate Benzene-P-dicarboxylic acid Kyselina terftalova P-Dicarboxybenzene P-Phthalate P-Phthalic acid P-Phthelate P-Phthelic acid Disodium terephthalate Terephthalic acid C8H6O4 166.1308 166.02660868 benzene-1,4-dicarboxylic acid terephthalic acid 100-21-0 OC(=O)C1=CC=C(C=C1)C(O)=O InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) KKEYFWRCBNTPAC-UHFFFAOYSA-N belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives P-phthalic acid and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Aromatic homomonocyclic compound Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Para_phthalic_acid Aromatic homomonocyclic compounds benzenedicarboxylic acid Solid melting_point > 300 °C water_solubility 0.015 mg/mL at 20 °C logp 2.0 HANSCH,C ET AL. (1995) logp 1.01 ALOGPS logs -1.86 ALOGPS logp 1.29 ChemAxon pka_strongest_acidic 3.32 ChemAxon iupac benzene-1,4-dicarboxylic acid ChemAxon average_mass 166.1308 ChemAxon mono_mass 166.02660868 ChemAxon smiles OC(=O)C1=CC=C(C=C1)C(O)=O ChemAxon formula C8H6O4 ChemAxon inchi InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) ChemAxon inchikey KKEYFWRCBNTPAC-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 40.57 ChemAxon polarizability 15.2 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 1889 Specdb::MsIr 1768 Specdb::MsIr 1769 Specdb::MsIr 1770 Specdb::MsMs 2104 Specdb::MsMs 2105 Specdb::MsMs 2106 Specdb::MsMs 5777 Specdb::MsMs 5778 Specdb::MsMs 5779 Specdb::MsMs 5780 Specdb::MsMs 5781 Specdb::MsMs 5782 Specdb::MsMs 313663 Specdb::MsMs 313664 Specdb::MsMs 313665 Specdb::MsMs 359203 Specdb::MsMs 359204 Specdb::MsMs 359205 Specdb::MsMs 438563 Specdb::MsMs 438564 Specdb::MsMs 438565 Specdb::MsMs 438566 Specdb::MsMs 438567 Specdb::MsMs 2244636 Specdb::MsMs 2245498 Specdb::MsMs 2248687 Specdb::MsMs 2249710 Specdb::MsMs 2250726 Specdb::NmrTwoD 1826 Specdb::CMs 820 Specdb::CMs 21426 Specdb::CMs 29594 Specdb::CMs 29700 Specdb::CMs 29887 Specdb::CMs 30486 Specdb::CMs 32249 Specdb::CMs 38416 Specdb::CMs 146337 Fibroblasts Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Platelet Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB023000 7208 7489 15702 C06337 Terephthalic_acid 6676 TEREPHTHALATE Emerson, Wm. S.; Shafer, Theodore C.; Heimsch, Robert A. A study of the conversion of p-toluic acid to terephthalic acid with high-pressure oxygen. Journal of Organic Chemistry (1951), 16 1839-45.