1,6-Dimethylnaphthalene
PubChem CID: 11328
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| Compound Synonyms | 1,6-DIMETHYLNAPHTHALENE, 575-43-9, Naphthalene, 1,6-dimethyl-, HSDB 6024, 1,6-DMN, UNII-DXN13WI5EY, 1,6-Dimethyl-Naphthalene, DXN13WI5EY, EINECS 209-385-1, NSC 52966, DTXSID7022415, CHEBI:34065, AI3-17608, NSC-52966, MLS002667564, CHEMBL363803, DTXCID302415, DIMETHYLNAPHTHALENE, 1,6-, MFCD00004039, 1,6-DIMETHYLNAPHTHALENE [HSDB], 1,?6-?Dimethylnaphthalene, SMR001216530, Naphthalene, 1,6-dimethyl-, 1,6-Dimethylnaphthalene, NSC 52966, Naphthalene, 1,6dimethyl, MLS001050091, BIDD:ER0552, 1,6-Dimethylnaphthalene, 99%, WLN: L66J B1 H1, ALBB-013849, Naphthalene, 1,6-dimethyl-(8CI), NSC52966, Tox21_200672, BBL019900, BDBM50159275, STL196685, AKOS005173948, NCGC00091292-01, NCGC00091292-02, NCGC00258226-01, CAS-575-43-9, Naphthalene, 1,6-dimethyl-(8CI)(9CI), VS-07023, 1,6-Dimethylnaphthalene, analytical standard, CS-0314686, NS00020005, G77258, Q27115787, 209-385-1 |
|---|---|
| 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 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | Ccccccc6)cccc6C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P11509, P20852, P11473, O75496, P53350, P19838 |
| Iupac Name | 1,6-dimethylnaphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT208, NPT240 |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBMXCNPQDUJNHT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.861 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.841 |
| Synonyms | 1,6-dimethylnaphthalene, 1,6-dimethylnapthalene |
| Esol Class | Moderately soluble |
| Compound Name | 1,6-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 | -4.2224802666666665 |
| Inchi | InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3 |
| Smiles | CC1=CC2=CC=CC(=C2C=C1)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279