2-Methylnaphthalene
PubChem CID: 7055
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| Compound Synonyms | 2-METHYLNAPHTHALENE, 91-57-6, beta-Methylnaphthalene, Naphthalene, 2-methyl-, .beta.-Methylnaphthalene, Naphthalene, beta-methyl-, HSDB 5274, 2-methyl-naphthalene, beta-methyl naphthalenes, NSC 3575, EINECS 202-078-3, S8MCX3C16H, Methyl-2-naphthalene, DTXSID4020878, CHEBI:50720, AI3-17554, NSC-3575, DTXCID60878, CHEMBL195895, EC 202-078-3, C11H10, MFCD00004118, 2-?Methylnaphthalene, NAPHTALENE,2-METHYL MFC11 H10, 7419-61-6, 2-Methylnaphthalene, analytical standard, 2-methylnaphthalene Solution in Hexane, 100ug/mL, 2-Naphthylmethyl radical, UNII-S8MCX3C16H, Naphthalene, 2-methyl-, 2-Methylnaphthalene, NSC 3575, ss-Methylnaphthalene, B-methylnaphthalene, 2-methyInaphthalene, betaMethylnaphthalene, , A-Methylnaphthalene, 2-methyl naphthalene, betaMethyl naphthalene, naphthalene, 2-methyl, beta-methyl-naphthalene, Beta.-methylnaphthalene, Naphthalene, beta-methyl, bmse000537, 2-Methylnaphthalene (beta), WLN: L66J C1, NSC3575, 2-Methylnaphthalene (beta), 97%, Tox21_200839, AC-615, BDBM50159241, STL283950, AKOS000120035, FM37545, MSK000761-100H, CAS-91-57-6, NAPHTALENE,2-METHYL MFC11 H10, NCGC00091415-01, NCGC00091415-02, NCGC00258393-01, BS-22305, 1ST000761-100H, DB-002463, M0372, NS00002503, EN300-20114, G77261, 2-Methylnaphthalene 10 microg/mL in Cyclohexane, 2-Methylnaphthalene 10 microg/mL in Acetonitrile, Q2813819, 2-Methylnaphthalene 1000 microg/mL in Dichloromethane, Z104476894, 202-078-3 |
|---|---|
| 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)cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Naphthalenes |
| Description | 2-methylnaphthalene, also known as 2-methylnaphthalene, lithium salt, ion(1-) or 2-methylnaphthalene, naphthalene-1-(13)c-labeled, 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. 2-methylnaphthalene can be found in corn, which makes 2-methylnaphthalene a potential biomarker for the consumption of this food product. 2-methylnaphthalene is potentially toxic compound. On February 22, 2014, NASA announced a greatly upgraded database for detecting and monitoring PAHs, including 2-methylnaphthalene, in the universe. According to NASA scientists, over 20% of the carbon in the universe may be associated with PAHs, possible starting materials for the formation of life. PAHs seem to have been formed shortly after the Big Bang, are abundant in the universe, and are associated with new stars and exoplanets . Acute exposure to PAHs causes irritation and inflammation of the skin and lung tissue. Some symptoms of hemolytic anemia are fatigue, lack of appetite, restlessness, and pale skin. Exposure to large amounts of 2-methylnapthalene may also cause nausea, vomiting, diarrhea, blood in the urine, and a yellow color to the skin (A10, L12). |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P11509, P20852, Q9NUW8 |
| Iupac Name | 2-methylnaphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT208, NPT240, NPT50 |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIMMUPPBPVKWKM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -4.338 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.662 |
| Synonyms | &beta, -methylnaphthalene, 2-methyInaphthalene, 2-Methylnaphthalene, 2-Methylnaphthalene (beta), 2-methylnaphthalene, ion(1-), 2-methylnaphthalene, ion(1+), 2-methylnaphthalene, lithium salt, ion(1-), 2-methylnaphthalene, methyl-13C-labeled, 2-methylnaphthalene, naphthalene-1-(13)C-labeled, 2-Naphthylmethyl radical, Beta-methyl naphthalenes, Beta-methylnaphthalene, Methyl-2-naphthalene, NAPHTALENE,2-METHYL MFC11 H10, Naphthalene, 2-methyl-, Naphthalene, beta-methyl-, 2-methyl naphtalene, 2-methyl-naphthalene, 2-methylnaphthalene |
| Esol Class | Soluble |
| Compound Name | 2-Methylnaphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 142.2 |
| 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 | -3.8261734727272727 |
| Inchi | InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 |
| Smiles | CC1=CC2=CC=CC=C2C=C1 |
| 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
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FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698710 - 6. Outgoing r'ship
FOUND_INto/from Combretum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643630 - 8. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1595165 - 9. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201 - 13. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 14. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596 - 15. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417 - 16. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all