Diisononyl phthalate
PubChem CID: 590836
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| Compound Synonyms | DIISONONYL PHTHALATE, 28553-12-0, 20548-62-3, DINP, Diisononylphthalate, 1,2-Benzenedicarboxylic acid, 1,2-diisononyl ester, bis(7-methyloctyl) benzene-1,2-dicarboxylate, Enj 2065, 1,2-Benzenedicarboxylic acid, diisononyl ester, Bis(7-methyloctyl) phthalate, CHEBI:35459, Diisononyl phthalate, technical grade, DSSTox_CID_2521, DSSTox_RID_78653, DSSTox_GSID_28665, Baylectrol 4200, ENJ 2065, Phthalisocizer DINP, , 1,2-Benzenedicarboxylicacid, di-C8-10-branched alkyl esters, C9-rich, CAS-68515-48-0, 1,2-Benzenedicarboxylic acid, bis(7-methyloctyl) ester (9CI), Phthalic acid, bis(7-methyloctyl) ester (7CI,8CI), 1-Octanol, 7-methyl-, phthalate (2:1) (8CI), Bis(7-methyloctyl) phthalate, Diisononyl phthalate, DINP, MFCD00044119, DIACIZER DINP, MONOCIZER DINP, PALATINOL DINP, PLASTOMOLL DINP, VINYCIZER 90, DINP [MI], Bis(7-methyloctyl)phthalate, DSSTox_RID_76608, DSSTox_GSID_22521, SCHEMBL21592, 1,2-Benzenedicarboxylic acid 1,2-diisononyl ester, BIDD:ER0440, CCRIS 7927, Diisononyl Phthalate, Technical, 1,2-Benzenedicarboxylic acid, bis(7-methyloctyl) ester, Bis(7-methyloctyl) phthalate #, CHEMBL1905899, DTXSID60860420, MSK1158, DIISONONYL PHTHALATE [HSDB], EINECS 271-090-9, Tox21_200745, Tox21_202296, Tox21_303462, AKOS015838981, 1ST1158, NCGC00163810-01, NCGC00163810-02, NCGC00257365-01, NCGC00258299-01, NCGC00259845-01, Phthalic acid, bis(7-methyloctyl) ester, AS-77000, MSK1158-1000, CAS-28553-12-0, NS00010511, 1ST1158-1000, D78402, EC 271-090-9, Bis(7-methyloctyl)??phthalate, analytical standard, Q410393, Diisononyl phthalate Solution in Hexane, 1000?g/mL, Diisononyl phthalate Solution in Hexane, 1000mug/mL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCCCCOC=O)cccccc6C=O)OCCCCCCCC)C))))))))))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bis(7-methyloctyl) benzene-1,2-dicarboxylate |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 9.6 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HBGGXOJOCNVPFY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 18.0 |
| Synonyms | 1,2-Benzenedicarboxylic acid, diisononyl ester, Enj 2065, Phthalic acid, diisononyl ester, 1,2-Benzenedicarboxylate, diisononyl ester, Phthalate, diisononyl ester, Diisononyl phthalic acid, Di-isononylphthalate, Bis(7-methyloctyl) benzene-1,2-dicarboxylic acid, Diisononyl phthalate, bis-(7-methyloctyl)phthalate, bis-7-methyloctylphthalate |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Diisononyl phthalate |
| Kingdom | Organic compounds |
| Exact Mass | 418.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 418.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3 |
| Smiles | CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975