1,4-Dimethylnaphthalene
PubChem CID: 11304
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| Compound Synonyms | 1,4-DIMETHYLNAPHTHALENE, 571-58-4, Naphthalene, 1,4-dimethyl-, 1,4-Dimethylnapthalene, UNII-BQH3S1I0SO, BQH3S1I0SO, EINECS 209-335-9, NSC 61779, EPA Pesticide Chemical Code 055802, DTXSID8035423, CHEBI:48609, 1,4-DMN, 1,4-dimethyl-naphthalene, MFCD00004037, NSC-61779, CHEMBL362076, DTXCID6015423, DIMETHYLNAPHTHALENE, 1,4-, NSC61779, 1,4Dimethylnapthalene, Naphthalene,4-dimethyl-, Naphthalene, 1,4dimethyl, 1,4-Dimethylnaphthalene, 95%, Naphthalene, 1,4dimethyl (8CI), Naphthalene, 1,4-dimethyl-(8CI), Tox21_300881, BDBM50167996, STL453638, XH1405, AKOS015842553, Naphthalene, 1,4dimethyl (8CI)(9CI), NCGC00163993-01, NCGC00163993-02, NCGC00254785-01, AS-57958, CAS-571-58-4, Naphthalene, 1,4-dimethyl-(8CI)(9CI), 1,4-Dimethylnaphthalene, analytical standard, CS-0204483, D1006, NS00020669, D89759, Q27121287, 209-335-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | Ccccccc6cccc6))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Naphthalenes |
| Description | 1,4-dimethylnapthalene, also known as 1,4-dmn, is a member of the class of compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,4-dimethylnapthalene can be found in potato, which makes 1,4-dimethylnapthalene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177 |
| Iupac Name | 1,4-dimethylnaphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT208 |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APQSQLNWAIULLK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.908 |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Logd | 3.808 |
| Synonyms | 1, 4-Dimethylnapthalene, 1,4-Dimethylnaphthalene, Naphthalene, 1,4-dimethyl-, Naphthalene, 1,4-dimethyl- (8CI), Naphthalene, 1,4-dimethyl- (8CI)(9CI), 1,4-dimethylnaphthalene, 1,4-dimethylnapthalene |
| Esol Class | Moderately soluble |
| Compound Name | 1,4-Dimethylnaphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.178380266666666 |
| Inchi | InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 |
| Smiles | CC1=CC=C(C2=CC=CC=C12)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700327 - 2. Outgoing r'ship
FOUND_INto/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090605 - 3. Outgoing r'ship
FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all