Mrv1652303202019002D
20 20 0 0 0 0 999 V2000
9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 9 2 0 0 0 0
14 10 2 0 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 2 0 0 0 0
18 16 2 0 0 0 0
19 11 1 0 0 0 0
19 15 1 0 0 0 0
20 12 1 0 0 0 0
20 16 1 0 0 0 0
M END
> <DATABASE_ID>
T3D0052
> <DATABASE_NAME>
t3db
> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
> <INCHI_KEY>
DOIRQSBPFJWKBE-UHFFFAOYSA-N
> <FORMULA>
C16H22O4
> <MOLECULAR_WEIGHT>
278.3435
> <EXACT_MASS>
278.151809192
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
32.146209124049165
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,2-dibutyl benzene-1,2-dicarboxylate
> <ALOGPS_LOGP>
4.53
> <JCHEM_LOGP>
4.627997773333334
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620186516919
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
77.85579999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.96e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dibutyl-phthalate
> <JCHEM_VEBER_RULE>
0
> <T3DB_ID>
T3D0052
> <NAME>
Dibutyl phthalate
> <CAS>
84-74-2
> <SYNONYMS>
1,2-Benzenedicarboxylic acid, 1,2-dibutyl ester; 1,2-Benzenedicarboxylic acid, dibutyl ester; Araldite 502; Benzene-O-dicarboxylic acid di-N-butyl ester; Benzene-O-dicarboxylic acid, di-N-butyl ester; Benzenedicarboxylic acid, dibutyl ester; BUFA; Butyl phthalate; Butylphthalate; Celluflex DPB; DBP (ester); Di N butyl phthalate; Di-N-butyl phthalate; Di-N-butyl phthalate (dbup); Di-N-butylester kyseliny ftalove; Di-N-butylorthophthalate; di-N-butyphthalatel; Dibutyl 1, 2-benzenedicarboxylate; Dibutyl 1,2-benzenedicarboxylate; Dibutyl ester of 1,2-benzenedicarboxylic acid; Dibutyl O-phthalate; Dibutyl phthalated; Dibutyl phthalic acid; Dibutyl-1,2-benzenedicarboxylate; Dibutyl-O-phthalate; Dibutyl-Phthalate; Dibutyll phthalate; Dibutylphthalate; Dibutylphthatlate; Elaol; Ergoplast FDB; Ersoplast fda; Genoplast B; Hatcol DBP; Hexaplas m/b; Kodaflex DBP; Morflex 240; N-Butyl phthalate; N-Butylphthalate; O-Benzenedicarboxylic acid, dibutyl ester; Ortho-dibutyl phthalate; Phthalic acid di-N-butyl ester; Phthalic acid dibutyl ester; Phthalic acid, dibutyl ester; Polycizer DBP; Rapidcelltrade markP; RC plasticizer DBP; Staflex DBP; Uniflex DBP; Unimoll DB; Uniplex 150; Witcizer 300
> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Food Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound
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