Dioctyl phthalate
PubChem CID: 8346
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dioctyl phthalate, DI-N-OCTYL PHTHALATE, 117-84-0, dioctyl benzene-1,2-dicarboxylate, DNOP, Vinicizer 85, Dinopol NOP, n-Octyl phthalate, 1,2-Benzenedicarboxylic acid, 1,2-dioctyl ester, Phthalic acid, dioctyl ester, Phthalic acid di-n-octyl ester, Dioctyl 1,2-benzenedicarboxylate, Dioctyl o-benzenedicarboxylate, Bis(n-octyl) phthalate, 1,2-Benzenedicarboxylic acid, dioctyl ester, RCRA waste number U107, Dioktylester kyseliny ftalove, NSC 15318, 8031-29-6, 1,2-Benzenedicarbonic acid, dioctyl ester, DTXSID1021956, CHEBI:34679, 8X3RJ0527W, NSC-15318, NCGC00090781-02, DTXCID801956, Phthalic acid, bis-n-octyl ester, di-octyl phthalate, CAS-117-84-0, Di-n-octyl phthalate, analytical standard, CCRIS 6196, HSDB 1345, AI3-15071 (USDA), EINECS 204-214-7, Dioktylester kyseliny ftalove [Czech], RCRA waste no. U107, BRN 1915994, Benzenedicarboxylic acid di-n-octyl ester, UNII-8X3RJ0527W, 1, dioctyl ester, Vinycizer 85, Dioctyl o-phthalate, MFCD00015292, 1,2-dioctyl benzene-1,2-dicarboxylate, SCHEMBL23053, BIDD:ER0319, CHEMBL1409747, NSC15318, DI-N-OCTYL PHTHALATE [HSDB], Tox21_111020, Tox21_202233, Tox21_300549, Di-n-octyl phthalate, p.a., 99%, STL280370, O-Benzenedicarboxylicacid Dioctylester, AKOS015889916, CS-W014471, FD22443, NCGC00090781-01, NCGC00090781-03, NCGC00090781-04, NCGC00090781-05, NCGC00254360-01, NCGC00259782-01, Di-n-octyl phthalate, >=98.0% (GC), LS-15074, DB-208506, NS00010312, P0304, EN300-40135, G77418, IS_DI-N-OCTYL PHTHALATE-3,4,5,6-D4, Q908490, F0001-0293, Z407875554, Di-n-octyl phthalate, certified reference material, TraceCERT(R), 1,2-Benzenedicarboxylic acid dioctyl ester, Phthalic acid dioctyl ester, Bis(n-octyl) phthalate |
|---|---|
| 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 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Di(n-octyl) phthalate, also known as dioctyl 1,2-benzenedicarboxylate or dehp, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Di(n-octyl) phthalate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Di(n-octyl) phthalate can be found in kohlrabi, which makes di(n-octyl) phthalate a potential biomarker for the consumption of this food product. Di(n-octyl) phthalate is a non-carcinogenic (not listed by IARC) potentially toxic compound. Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called 'phthalate syndrome’ (A2883) (T3DB). |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P00352, Q96KQ7, P03372, P10828, Q96RI1, P11473, P10275, P19838 |
| Iupac Name | dioctyl benzene-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT483, NPT94 |
| Xlogp | 9.1 |
| 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 | MQIUGAXCHLFZKX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -7.075 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.366 |
| Synonyms | Bis(N-octyl) phthalate, Dioctyl 1,2-benzenedicarboxylate, Bis(N-octyl) phthalic acid, Dioctyl 1,2-benzenedicarboxylic acid, Dioctyl phthalic acid, Phthalate, dioctyl, Phthalate, diethylhexyl, Di-2-ethylhexylphthalate, Bis(2-ethylhexyl)phthalate, Di(2-ethylhexyl)phthalate, DEHP, Di 2 ethylhexylphthalate, Diethylhexyl phthalate, Di(N-octyl) phthalic acid, dioctyl phthalate |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Dioctyl 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 | -6.335068228571429 |
| Inchi | InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 |
| Smiles | CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC |
| 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 Arbutus Unedo (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644105 - 2. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all