Bis(2-methoxyethyl) phthalate
PubChem CID: 8344
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| Compound Synonyms | BIS(2-METHOXYETHYL) PHTHALATE, 117-82-8, Kesscoflex MCP, 2-Methoxyethyl phthalate, Dimethoxyethyl phthalate, Dimethylglycol phthalate, Di(2-methoxyethyl) phthalate, Kodaflex DMEP, Bis(methoxyethyl) phthalate, Methyl glycol phthalate, Di(2-methoxyethyl)phthalate, Methox, Dimethoxy ethyl phthalate, Phthalic acid, di(methoxyethyl) ester, 1,2-Benzenedicarboxylic acid, 1,2-bis(2-methoxyethyl) ester, Phthalic acid, bis(2-methoxyethyl) ester, Dimethyl cellosolve phthalate, NSC 2147, 1,2-Benzenedicarboxylic acid, bis(2-methoxyethyl) ester, HSDB 5016, Bis(methylglycol) phthalate, AI3-01366 (USDA), EINECS 204-212-6, bis(2-methoxyethyl) benzene-1,2-dicarboxylate, BRN 2056929, DTXSID8025094, Di-(2-methoxyethyl)ester kyseliny ftalove, AI3-01366, 68W8XUO221, NSC-2147, phthalic acid, bis-methylglycol ester, Di-(2-methoxyethyl)ester kyseliny ftalove [Czech], Di-(2-Methoxyethyl) ester kyseliny ftalove [Czech], Phthalic Acid Bis(2-methoxyethyl) Ester, Di-(2-Methoxyethyl) ester kyseliny ftalove, DTXCID805094, 4-09-00-03241 (Beilstein Handbook Reference), Bis(2-methoxyethyl)phthalate, bis(methoxyethyl)phthalate, CAS-117-82-8, Di-(2-Methoxyethyl) Ester Kyseliny Ftalove (Czech), UNII-68W8XUO221, DIMETHYL GLYCOL PHTHALATE, Reomol P, Benzenedicarboxylic acid, bis(2-methoxyethyl) ester, MFCD00042842, Phthalic acid bis(2-methoxyethyl)ester, 2Methoxyethyl phthalate, Methoxy ethyl phthalate, di(Methoxyethyl)phthalate, Di(2methoxyethyl)phthalate, Di(2methoxyethyl) phthalate, Bis (methylglycol) phthalate, Di-(2-methoxyethyl)phthalate, SCHEMBL186285, 1, bis(2-methoxyethyl) ester, WLN: 1O2OVR BVO2O1, CHEMBL1302251, NSC2147, Tox21_201857, Tox21_303033, AKOS015888206, Di(2methoxyethyl)ester kyseliny ftalove, Phthalic acid, di(2-methoxyethyl)ester, Phthalic acid, bis(2methoxyethyl) ester, Di(2Methoxyethyl) ester kyseliny ftalove, NCGC00090803-01, NCGC00090803-02, NCGC00256966-01, NCGC00259406-01, BIS(2-METHOXYETHYL) PHTHALIC ACID, 1-butyl 2-methyl benzene-1,2-dicarboxylate, NS00015576, P0965, Bis(methylglycol) phthalate, analytical standard, Phthalic acid, bis(2-methoxyethyl) ester (8CI), PHTHALIC ACID, DI(2-METHOXYETHYL) ESTER, 1,2Benzenedicarboxylic acid, bis(2methoxyethyl) ester, Bis(methylglycol) phthalate, technical, >=90% (GC), Q15632774, 204-212-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COCCOC=O)cccccc6C=O)OCCOC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P27695 |
| Iupac Name | bis(2-methoxyethyl) benzene-1,2-dicarboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT210 |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O6 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSUIVCLOAAJSRE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.04 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.304 |
| Synonyms | 1,2-benzenedicarboxylic acid,bis(2-methoxyethyl) ester |
| Esol Class | Soluble |
| Functional Groups | COC, cC(=O)OC |
| Compound Name | Bis(2-methoxyethyl) phthalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 282.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0279103999999997 |
| Inchi | InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3 |
| Smiles | COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167