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Showing structure for FDB022852 (Monoethyl phthalate)
Mrv1652305271900222D 14 14 0 0 0 0 999 V2000 14.1617 -9.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7328 -9.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3038 -10.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0184 -9.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4473 -10.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7328 -10.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1617 -10.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7328 -11.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4473 -9.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1617 -11.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4473 -11.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1617 -8.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0184 -10.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8763 -7.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 M END > <DATABASE_ID> FDB022852 > <DATABASE_NAME> foodb > <SMILES> CCOC(=O)C1=CC=CC=C1C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12) > <INCHI_KEY> YWWHKOHZGJFMIE-UHFFFAOYSA-N > <FORMULA> C10H10O4 > <MOLECULAR_WEIGHT> 194.184 > <EXACT_MASS> 194.057908808 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 18.955813546774166 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-(ethoxycarbonyl)benzoic acid > <ALOGPS_LOGP> 1.77 > <JCHEM_LOGP> 1.991113642666666 > <ALOGPS_LOGS> -2.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.0847783243356672 > <JCHEM_PKA_STRONGEST_BASIC> -6.955892706225593 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 50.088100000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.81e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(ethoxycarbonyl)benzoic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB022852 (Monoethyl phthalate)