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Dibutyl 3-hydroxybutyl phosphate

CAT: 0804-HY-W349628Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W349628Size:1 mg
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Description
Dibutyl 3-hydroxybutyl phosphate is a predominant metabolite of tris (n-butyl) phosphate (TNBP) . TNBP is a commonly used alkyl organophosphate ester[1].
CAS Number
89197-69-3
UNSPSC
12352211
Hazard Statement
H302-H315-H319-H335
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Smiles
O=P(OCCCC)(OCCC(C)O)OCCCC
Molecular Formula
C12H27O5P
Molecular Weight
282.31
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Hou R, et al. Characterized in Vitro Metabolism Kinetics of Alkyl Organophosphate Esters in Fish Liver and Intestinal Microsomes. Environ Sci Technol. 2018 Mar 6;52 (5) :3202-3210.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-Dibutoxyphosphoryloxybutan-2-ol
CAS Number89197-69-3
PubChem CID187696
IUPAC Namedibutyl 3-hydroxybutyl phosphate
Molecular FormulaC12H27O5P
Molecular Weight282.31
XLogP2.1
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count18
Formal Charge0
Complexity221
SMILES
CCCCOP(=O)(OCCCC)OCCC(C)O
InChI
InChI=1S/C12H27O5P/c1-4-6-9-15-18(14,16-10-7-5-2)17-11-8-12(3)13/h12-13H,4-11H2,1-3H3
InChIKey
LJBNHONKIDIOPD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Dibutoxyphosphoryloxybutan-2-ol
CAS: 89197-69-3
CID: 187696
Formula: C12H27O5P
MW: 282.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight282.31
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass282.15961096
Monoisotopic Mass282.15961096
Topological Polar Surface Area65 Ų
Heavy Atom Count18
Formal Charge0
Complexity221
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TRC-D428155-1MGDibutyl 3-Hydroxybutyl Phosphate
T36058-01Dibutyl-3-Hydroxybutyl Phosphate
465600-01S-Dibutyl 3-Hydroxybutyl Phosphate
sc-500733(S) -Dibutyl 3-Hydroxybutyl Phosphate
TRC-D428161-25MGDibutyl 3-Hydroxybutyl Phosphate-D18
446630-01Dibutyl 2-Hydroxybutyl Phosphate
TRC-D429405-25MGDibutyl 4-Hydroxybutyl Phosphate
sc-222696A1-Ethyl-3-methylimidazolium dibutyl phosphate
sc-229782A1-Butyl-3-methylimidazolium dibutyl phosphate
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