3-Ethyltoluene
PubChem CID: 12100
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| Compound Synonyms | 3-Ethyltoluene, 620-14-4, 1-Ethyl-3-methylbenzene, M-ETHYLTOLUENE, 1-Methyl-3-ethylbenzene, Benzene, 1-ethyl-3-methyl-, m-Ethylmethylbenzene, m-Methylethylbenzene, Toluene, m-ethyl-, 3-Methylethylbenzene, NSC 74176, 3-ethyl-1-methylbenzene, meta-Ethyltoluene, 1-Ethyl-3-methyl-benzene, EINECS 210-626-8, UNII-737PTD7O7E, 3-ethylmethylbenzene, DTXSID6050386, CHEBI:77512, 1,3-methylethylbenzene, NSC-74176, Benzene, 3-ethyl-1-methyl-, CHEMBL31274, 737PTD7O7E, DTXCID807876, 3-Ethyltoluene 100 microg/mL in Methanol, m-Ethyl_toluene, Toluene, methyl, mEthylmethylbenzene, mMethylethylbenzene, 1Ethyl3methylbenzene, 1Methyl3ethylbenzene, MFCD00009259, Benzene, 1ethyl3methyl, 3-Ethyltoluene, 97%, 3-Ethyltoluene, 99%, ETHYLTOLUENE, M-, Toluene, methyl (8CI), BIDD:ER0585, Benzene, 1ethyl3methyl (9CI), 1-ETHYL 3-METHYL BENZENE, NSC74176, Tox21_202857, BBL103656, BDBM50167946, STL557466, AKOS009158576, CS-W013572, NCGC00260403-01, CAS-620-14-4, DB-054039, E0185, NS00002303, EN300-32024, F11740, Q27105073, Z337707758 |
|---|---|
| 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 | C1CCCCC1 |
| Deep Smiles | CCcccccc6)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Toluenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.1 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00720 |
| Iupac Name | 1-ethyl-3-methylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Superclass | Benzenoids |
| Subclass | Toluenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLCSFXXPPANWQY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.592 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.49 |
| Synonyms | 1-Methyl-3-ethylbenzene, m-Ethylmethylbenzene, m-Ethyltoluene, m-Methylethylbenzene, 1-ethyl-3-methylbenzene |
| Esol Class | Soluble |
| Compound Name | 3-Ethyltoluene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 120.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 120.19 |
| Gi Absorption | False |
| 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 | -3.519942333333333 |
| Inchi | InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3 |
| Smiles | CCC1=CC=CC(=C1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Toluenes |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1178182 - 7. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1510792 - 8. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477