1.0 2020-02-10 19:45:14 UTC 2020-05-05 18:40:42 UTC BMDB0063657 BMDB63657 Monoethylhexyl phthalic acid (2-Ethylhexyl) hydrogen phthalate 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester 2-([(2-Ethylhexyl)oxy]carbonyl)benzoic acid 2-Ethylhexyl hydrogen phthalate 2-Ethylhexyl phthalate MEHP mono(2-Ethylhexyl)phthalate mono-(2-Ethylhexyl)phthalate mono-2-Ethylhexyl phthalate Monoethylhexyl phthalate Phthalic acid, 2-ethylhexyl ester (2-Ethylhexyl) hydrogen phthalic acid 1,2-Benzenedicarboxylate, mono(2-ethylhexyl) ester 2-([(2-Ethylhexyl)oxy]carbonyl)benzoate 2-Ethylhexyl hydrogen phthalic acid 2-Ethylhexyl phthalic acid mono(2-Ethylhexyl)phthalic acid mono-(2-Ethylhexyl)phthalic acid mono-2-Ethylhexyl phthalic acid Phthalate, 2-ethylhexyl ester MEHP CPD mono(Ethylhexyl) phthalate mono-(2-Ethylhexyl)phthalate, sodium salt 1,2-Benzenedicarboxylicacid,mono(2-ethylhexyl)ester mono-Ethylhexyl mono-Ethylhexylphthalate Monoethylhexyl phthalate (mehp) Monoethylhexylphthalate MONOOCTYL phthalATE Phthalic acid 1-hydrogen 2-(2-ethylhexyl) ester Phthalic acid hydrogen 1-(2-ethylhexyl) ester PHTHALIC ACID mono-2-ethylhexyl ester PHTHALIC ACID monooctyl ester Phthalicacid,2-ethylhexylester phthalicacidmono-2-ETHYLEXYLESTER PHTHALICACIDMONOETHYLHEXYL Phthalicacidmonoethylhexylester Monoethylhexyl phthalic acid mono(2-Ethylhexyl) phthalic acid C16H22O4 278.3435 278.151809192 2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid bar 1 4376-20-9 CCCCC(CC)COC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18) DJDSLBVSSOQSLW-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters Benzoic acids Benzoyl derivatives Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Aromatic homomonocyclic compound Benzoate ester Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Aromatic homomonocyclic compounds dicarboxylic acid monoester phthalate ester logp 4.36 ALOGPS logs -4.32 ALOGPS logp 4.66 ChemAxon pka_strongest_acidic 3.08 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid ChemAxon average_mass 278.3435 ChemAxon mono_mass 278.151809192 ChemAxon smiles CCCCC(CC)COC(=O)C1=CC=CC=C1C(O)=O ChemAxon formula C16H22O4 ChemAxon inchi InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18) ChemAxon inchikey DJDSLBVSSOQSLW-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 77.49 ChemAxon polarizability 30.96 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 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::EiMs 479 Specdb::CMs 21988 Specdb::CMs 32149 Specdb::CMs 40097 Specdb::CMs 100044 Specdb::CMs 148959 Specdb::MsMs 60846 Specdb::MsMs 60847 Specdb::MsMs 60848 Specdb::MsMs 117264 Specdb::MsMs 117265 Specdb::MsMs 117266 Specdb::MsMs 2226975 Specdb::MsMs 2227755 Specdb::MsMs 2229305 Specdb::MsMs 2230141 Specdb::MsMs 2231758 Specdb::MsMs 2232450 Specdb::MsMs 2234157 Specdb::MsMs 2234766 Specdb::MsMs 2247821 Specdb::MsMs 2251901 Specdb::MsMs 2252916 Specdb::MsMs 2253539 Specdb::MsMs 3053726 Specdb::MsMs 3053727 Specdb::MsMs 3053728 Specdb::MsMs 3116949 Specdb::MsMs 3116950 Specdb::MsMs 3116951 Blood Samples collected from 16 multiparous Holstein cows Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412 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 FDB029358 C03343 19208 20393 17243