Propylbenzene
PubChem CID: 7668
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| Compound Synonyms | Propylbenzene, N-PROPYLBENZENE, 103-65-1, 1-Phenylpropane, Phenylpropane, Isocumene, Benzene, propyl-, 1-Propylbenzene, n-Propyl benzene, Propylbenzene, n-, propyl benzene, Propyl-benzene, NSC 16941, HSDB 5353, UNII-0WR86ZHG2Z, EINECS 203-132-9, 0WR86ZHG2Z, DTXSID3042219, CHEBI:42630, AI3-23862, NSC-16941, CHEMBL286062, DTXCID1022219, Propylbenzene, analytical standard, UN2364, Propylbenzene (all isomers), benzene, propyl, 3H0, Benzene, n-propyl-, MFCD00009377, PRPH, Propylbenzene, 98%, BENZENE,PROPYL, PROPYLBENZENE [MI], WLN: 3R, N-PROPYLBENZENE [HSDB], HMS3754O19, Propylbenzene, >=99.0% (GC), NSC16941, QCA08758, Tox21_300567, BDBM50167945, AKOS000120950, FP54926, UN 2364, NCGC00248093-01, NCGC00254532-01, CAS-103-65-1, n-Propylbenzene 100 microg/mL in Methanol, NS00006753, P0523, S0656, EN300-20607, n-Propyl benzene [UN2364] [Flammable liquid], A800778, Q288806, Z104479154, InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H, 203-132-9 |
|---|---|
| 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 | C1CCCCC1 |
| Deep Smiles | CCCcccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 60.4 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00720 |
| Iupac Name | propylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODLMAHJVESYWTB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.654 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.516 |
| Synonyms | 1-Phenylpropane, 1-Propylbenzene, Isocumene, N-Propylbenzene, Phenylpropane, N-Propylbenzene ion (1+), 1-propylbenzene, phenylpropane, propyl benzene, propylbenzene, propylenzene |
| Esol Class | Soluble |
| Compound Name | Propylbenzene |
| 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 | -3.2712423333333325 |
| Inchi | InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 |
| Smiles | CCCC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropanes |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Europaeum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/6622562 - 2. Outgoing r'ship
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FOUND_INto/from Peganum Harmala (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813241 - 13. Outgoing r'ship
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