Allyl alcohol
PubChem CID: 7858
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| Compound Synonyms | ALLYL ALCOHOL, 2-Propen-1-ol, 107-18-6, PROP-2-EN-1-OL, Vinylcarbinol, 2-Propenyl alcohol, 3-Hydroxypropene, 2-Propenol, 1-Propen-3-ol, Allylic alcohol, Vinyl carbinol, Weed drench, Propenyl alcohol, Allylalkohol, 1-Propenol-3, Alcool allylique, Allilowy alkohol, Propen-1-ol-3, Shell unkrautted A, Alcool allilco, Shell Unkrauttod A, RCRA waste number P005, Caswell No. 026, Allyl al, 2-Propene-1-ol, NSC 6526, 1-hydroxy-2-propene, 3-Hydroxy-1-propene, CCRIS 747, Orvinylcarbinol, HSDB 192, EINECS 203-470-7, EPA Pesticide Chemical Code 068401, DTXSID8020044, UNII-3W678R12M0, CHEBI:16605, AI3-14312, NSC-6526, MFCD00002920, 3W678R12M0, DTXCID2044, EC 203-470-7, Allyl alcohol, >=98.5%, Allylalkohol [German], Alcool allilco [Italian], Alcool allylique [French], Allilowy alkohol [Polish], CAS-107-18-6, 2-Propen-1,1,2,3,3-d5-1-ol, UN1098, RCRA waste no. P005, allylalcohol, Aaalcool allilco, AllOH, Propenol-3, 2-propen-1ol, 1-propene-3-ol, 1-Propenol-3-ol, prop-2-en-I-ol, ALLYL-ALCOHOL, 2-VINYLCARBINOL, 3-HYDROXY PROPENE, CH2=CHCH2OH, Allyl alcohol, >=99%, ALLYL ALCOHOL [MI], ALLYL ALCOHOL [HSDB], WLN: Q2U1, CHEMBL234926, NSC6526, Allyl alcohol, analytical standard, BCP26846, CEA91030, Tox21_200200, Tox21_303507, STL185566, AKOS000118796, Allyl alcohol [UN1098] [Poison], UN 1098, USEPA/OPP Pesticide Code: 068401, NCGC00091428-01, NCGC00091428-02, NCGC00091428-03, NCGC00257474-01, NCGC00257754-01, Allyl Alcohol 500 microg/mL in Methanol, BP-21152, A0218, NS00006853, EN300-19483, A15097, C02001, InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H, Q414553, F0001-0139, Z104473976, 203-470-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCC=C |
| Heavy Atom Count | 4.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in garlic (Allium sativum) Allyl alcohol is an organic compound with the structural formula CH2=CHCH2OH. Like many alcohols, it is a water soluble, colourless liquid, but it is more toxic than typical small alcohols. Allyl alcohol is used as a raw material for the production of glycerol, but is used as a precursor to many specialized compounds. Allyl alcohol is the smallest representative of the allylic alcohols. Allyl alcohol is found in many foods, some of which are jute, common pea, sago palm, and sapodilla. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 17.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, n.a. |
| Iupac Name | prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Class | Alcohols and polyols |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT210 |
| Xlogp | 0.2 |
| Superclass | Organooxygen compounds |
| Subclass | Primary alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H6O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXROGKLTLUQVRX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | 0.965 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.428 |
| Synonyms | 2-Propen-1-ol, 2-Propenol, 2-Propenyl alcohol, 3-Hydroxypropene, Allyl alcohol, Vinyl carbinol, Vinylcarbinol, Allylic alcohol, 1-Propen-3-ol, 2-propen-1-ol, allyl alcohol, allylalcohol |
| Substituent Name | Hydrocarbon derivative, Primary alcohol, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO |
| Compound Name | Allyl alcohol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 58.0419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 58.0419 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 58.08 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.24119600000000002 |
| Inchi | InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 |
| Smiles | C=CCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Primary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all