Chlorobutanol
PubChem CID: 5977
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| Compound Synonyms | Chlorobutanol, 57-15-8, Chlorbutol, 1,1,1-trichloro-2-methylpropan-2-ol, CHLORETONE, 1,1,1-Trichloro-2-methyl-2-propanol, Chloreton, Acetonchloroform, Acetochlorone, Acetone chloroform, Chlorbutanol, Chlortran, Clortran, Coliquifilm, Dentalone, Khloreton, Methaform, Sedaform, Anhydrous chlorobutanol, Chlorobutanol, anhydrous, Trichloro-tert-butanol, Chlorbutanolum, Chlorbutolum, Chlorobutanolum, Clorobutanol, 2-Propanol, 1,1,1-trichloro-2-methyl-, Trichlorobutanol, Trichlorisobutylalcohol, Trichloro-t-butyl alcohol, Clorobutanolo, 2-(Trichloromethyl)-2-propanol, Caswell No. 185, 1,1,1-Trichloro-tert-butyl alcohol, Trichloro-tert-butyl alcohol, beta,beta,beta-Trichloro-tert-butyl alcohol, NSC 44794, 28471-22-9, HM4YQM8WRC, UNII-HM4YQM8WRC, HSDB 2761, 2-Propanol, 2-methyl-1,1,1-trichloro-, tert-Trichlorobutyl alcohol, Clorobutanol [INN-Spanish], EINECS 200-317-6, NSC-44794, Chlorobutanolum [INN-Latin], EPA Pesticide Chemical Code 017501, BRN 0878167, 2-(Trichloromethyl)propan-2-ol, AI3-00048, MFCD00004461, 1,1,1-trichloro-2-methyl-propan-2-ol, DTXSID1041217, 4-01-00-01629 (Beilstein Handbook Reference), NSC44794, NCGC00159392-02, NCGC00159392-05, Trichlorbutanol, CHLOROBUTANOL (II), CHLOROBUTANOL [II], Clorobutanol (INN-Spanish), WLN: QX1&1&XGGG, Chlorobutanolum (INN-Latin), .beta.,.beta.,.beta.-Trichloro-tert-butyl alcohol, CHLOROBUTANOL (USP-RS), CHLOROBUTANOL [USP-RS], DTXCID9021217, Clorobutanolo [DCIT], 1,1-Trichloro-tert-butyl alcohol, Trichloro-2-methylpropan-2-ol, CHLOROBUTANOL (EP MONOGRAPH), CHLOROBUTANOL [EP MONOGRAPH], 1,1-Trichloro-2-methyl-2-propanol, CHLOROBUTANOL, ANHYDROUS (II), CHLOROBUTANOL, ANHYDROUS [II], 2-Propanol,1,1-trichloro-2-methyl-, CAS-57-15-8, .beta.,.beta.-Trichloro-tert-butyl alcohol, CHLOROBUTANOL, ANHYDROUS (EP IMPURITY), CHLOROBUTANOL, ANHYDROUS [EP IMPURITY], 1,1,1-trichloro-2-methylpropan-2-ol, hydrate, 1, 1, 1-trichloro-2-methyl-2-propanol hydrate, Acetonechloroform, Butenechlorohydrin, 2-Propanol, trichloro-2-methyl-, Chloretone (TN), Chlorobutanol [INN:BAN:JAN:NF], Chloretone hemihydrate, 2,2,2-Trichloro-1,1-dimethylethanol, Chlorobutanol, hydrous, t-Trichlorobutyl alcohol, Chlorobutanol (Standard), CHLOROBUTANOL [MI], CHLOROBUTANOL [INN], CHLOROBUTANOL [JAN], SCHEMBL1040, CHLOROBUTANOL [HSDB], Acetone chloroform hemihydrate, CHLOROBUTANOL [VANDF], CHLOROBUTANOL [WHO-DD], CHLOROBUTANOL [WHO-IP], CHEMBL1439973, Chlorobutanol (JP17/NF/INN), HY-B1263R, 2-(trichloromethyl)-propan-2-ol, A04AD04, NSC4596, NSC5208, CHEBI:134813, MolPort-003-925-931, CHLOROBUTANOL [GREEN BOOK], HMS3264C17, Pharmakon1600-01506102, ALBB-037318, CS-B1703, HY-B1263, NSC-4596, NSC-5208, Tox21_111629, BDBM50417941, NSC760101, s3705, AKOS003619059, CHLOROBUTANOLUM [WHO-IP LATIN], Tox21_111629_1, 2-methyl-1,1,1-trichloro-2-propanol, CCG-213842, DB11386, FC15982, NCGC00159392-03, NCGC00159392-04, CHLOROBUTANOL, ANHYDROUS [WHO-IP], CS-15316, DA-62279, SY277495, NS00009306, T0386, Chlorbutol, Chloreton, Chloretone, Chlortran, , EN300-19331, C13278, D01942, SBI-0653524.0001, AB01563200_01, 1,1,1-Trichloro-2-methylpropan-2-ol hemihydrate, SR-01000944257, Q1047468, SR-01000944257-1, BRD-K39495750-001-01-2, Z104473554, InChI=1/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H, 200-317-6, 215-305-6 |
|---|---|
| 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 | Halogenated hydrocarbons |
| Deep Smiles | CCCCl)Cl)Cl))O)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.8 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10828, Q12809, Q92830, Q96KQ7, Q9NUW8, n.a., P0DTD1 |
| Iupac Name | 1,1,1-trichloro-2-methylpropan-2-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT46, NPT98 |
| Xlogp | 2.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H7Cl3O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSASVXMJTNOKOY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.252 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.763 |
| Synonyms | Chloretone, Acetonchloroform, Anhydrous chlorobutanol, Chlorbutol, Chlorobutanol, anhydrous, Trichlorbutanol, chlorobutanol |
| Esol Class | Soluble |
| Functional Groups | CCl, CO |
| Compound Name | Chlorobutanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 175.956 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.956 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 177.45 |
| 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 | -2.1531396000000003 |
| Inchi | InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3 |
| Smiles | CC(C)(C(Cl)(Cl)Cl)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tertiary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all