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Identification
Name Butan-1-Ol
Accession Number DB02145 (EXPT00068)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories Not Available
CAS number 71-36-3
Weight Average: 74.1216
Monoisotopic: 74.073164942
Chemical Formula C4H10O
InChI Key InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
Plain Text
IUPAC Name
butan-1-ol
SMILES
CCCCO
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism Not Available
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties
Property Value Source
melting point -89.8 °C PhysProp
boiling point 117.7 °C PhysProp
water solubility 6.32E+004 mg/L (at 25 °C) TEWARI,YB ET AL. (1982)
logP 0.88 HANSCH,C ET AL. (1995)
pKa 16.1 (at 25 °C) SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
Property Value Source
water solubility 1.58e+02 g/l ALOGPS
logP 0.84 ALOGPS
logP 0.81 ChemAxon
logS 0.33 ALOGPS
pKa (strongest acidic) 16.95 ChemAxon
pKa (strongest basic) -1.9 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 1 ChemAxon
hydrogen donor count 1 ChemAxon
polar surface area 20.23 ChemAxon
rotatable bond count 2 ChemAxon
refractivity 22.13 ChemAxon
polarizability 9.21 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Drug D03200 Link_out
KEGG Compound C06142 Link_out
PubChem Compound 263 Link_out
PubChem Substance 46507086 Link_out
ChemSpider 258 Link_out
ChEBI 28885 Link_out
ChEMBL 28885 Link_out
HET 1BO Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Haloalkane dehalogenase

Pharmacological action: unknown

Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substrate specificity since not only monochloroalkanes (C3 to C10) but also dichloroalkanes (> C3), bromoalkanes, and chlorinated aliphatic alcohols were good substrates. Shows almost no activity with 1,2-dichloroethane, but very high activity with the brominated analog. Is involved in the degradation of the important environmental pollutant gamma-hexachlorocyclohexane (lindane) as it also catalyzes conversion of 1,3,4,6-tetrachloro- 1,4-cyclohexadiene (1,4-TCDN) to 2,5-dichloro-2,5-cyclohexadiene- 1,4-diol (2,5-DDOL) via the intermediate 2,4,5-trichloro-2,5- cyclohexadiene-1-ol (2,4,5-DNOL)

Organism class: bacterial
UniProt ID: P51698 Link_out
Gene: linB
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20