Diisooctyl phthalate
PubChem CID: 33934
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| Compound Synonyms | Diisooctyl phthalate, Bis(6-methylheptyl) phthalate, 27554-26-3, 131-20-4, Isooctyl phthalate, Di-iso-octyl phthalate, Phthalic acid, diisooctyl ester, Corflex 880, bis(6-methylheptyl) benzene-1,2-dicarboxylate, Diisooctyl 1,2-benzenedicarboxylate, 1,2-Benzenedicarboxylic acid, diisooctyl ester, Phthalic acid, bis(6-methylheptyl)ester, CHEBI:34710, 6A121LGB40, Flexol Plasticizer DIOP, Hexaplas M/O, 1,2-Benzenedicarboxylic acid, 1,2-diisooctyl ester, Bis(6-methylheptyl) Phthalate (>85%), HSDB 588, NSC 6381, EINECS 248-523-5, AI3-27697-X (USDA), UNII-6A121LGB40, HEXAPLAS DIOP, JAYFLEX DIOP, DSSTox_CID_7933, Phthalic acid, bis-isooctyl ester (technical), Hexaplas M/O (Salt/Mix), DSSTox_RID_78618, DSSTox_GSID_27933, DIISOOCTYL O-PHTHALATE, BIDD:ER0438, SCHEMBL109014, QSPL 045, QSPL 083, 1,2-Benzenedicarboxylic acid, bis(6-methylheptyl) ester, CHEMBL3186540, UNEM 5005, DTXSID50873226, MSK1128, DIISOOCTYL PHTHALATE [HSDB], CBA55426, NSC-6381, Tox21_200466, AKOS015916164, 1ST1128, Phthalic acid, bis-6-methylheptyl ester, NCGC00248637-01, NCGC00258020-01, AS-17769, FB182610, MSK1128-1000, CAS-27554-26-3, CS-0154229, NS00015578, 1,2-Benzenedicarboxylic acid,diisooctyl ester, 1,2Benzenedicarboxylic acid, diisooctyl ester, 1ST1128-1000, D70235, Diisooctyl phthalate Solution in Hexane, 1000?g/mL, Q2532970, 1,2-BENZENEDICARBOXYLIC ACID, DIISOOTYL ESTER, Diisooctyl phthalate Solution in Hexane, 1000mug/mL, 1,2-Benzenedicarboxylic acid, 1,1'-(2,2-dimethyl-1,3-propanediyl) 2,2'-diisooctyl ester, 1,2-Benzenedicarboxylic Acid, 1,2-bis(6-Methylheptyl) Ester, 1,2-Benzenedicarboxylic Acid bis(6-Methylheptyl) Ester |
|---|---|
| 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 | CCCCCCCOC=O)cccccc6C=O)OCCCCCCC)C))))))))))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, P19838 |
| Iupac Name | bis(6-methylheptyl) benzene-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.5 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H38O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJFPVINAQGWBRJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -7.04 |
| Rotatable Bond Count | 16.0 |
| Logd | 5.345 |
| Synonyms | Diisooctyl phthalic acid, Diisooctylphthalate, isooctyl phthalate |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Diisooctyl phthalate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Gi Absorption | True |
| 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 |
| Esol | -6.66236822857143 |
| Inchi | InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3 |
| Smiles | CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C |
| Nring | 1.0 |
| 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 Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Leea Indica (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Typha Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Typha Orientalis (Plant) Rel Props:Source_db:npass_chem_all