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Choline Impurity 3

CAT: 1596-AR-C07484-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C07484-06Size:250 Units
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CAS Number
6909-62-2
Molecular Formula
C4H12NO4P
Molecular Weight
169.12
API Name
Choline

Chemical Information

Demanyl phosphate

N,N-dimethylethanolamine phosphate is the N,N-dimethyl derivative of ethanolamine phosphate. It has a role as a human metabolite. It is a conjugate acid of a N,N-dimethylethanolamine phosphate(1-).

CAS Number6909-62-2
PubChem CID151438
IUPAC Name2-(dimethylamino)ethyl dihydrogen phosphate
Molecular FormulaC4H12NO4P
Molecular Weight169.12
XLogP-3.8
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count10
Formal Charge0
Complexity131
SMILES
CN(C)CCOP(=O)(O)O
InChI
InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)
InChIKey
BLHVJAAEHMLMOI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Demanyl phosphate
CAS: 6909-62-2
CID: 151438
Formula: C4H12NO4P
MW: 169.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight169.12
XLogP3-3.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass169.05039486
Monoisotopic Mass169.05039486
Topological Polar Surface Area70 Ų
Heavy Atom Count10
Formal Charge0
Complexity131
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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