Mrv0541 02241205452D          

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   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3646

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3

> <INCHI_KEY>
RKELNIPLHQEBJO-UHFFFAOYSA-N

> <FORMULA>
C22H34O4

> <MOLECULAR_WEIGHT>
362.503

> <EXACT_MASS>
362.245709576

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.13737764862863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(5-methylhexyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
6.9803106260000005

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620474837553

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
105.35699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisoheptyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3646

> <NAME>
Diisoheptyl phthalate

> <CAS>
41451-28-9

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, diisoheptyl ester; Bis(5-methylhexyl) phthalate; Di-(5-methylhexyl)phthalate; DIIsoheptyl phthalate; Diisoheptyl phthalic acid

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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