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107-73-3 molecular structure
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[2-(trimethylazaniumyl)ethoxy]phosphonic acid

ChemBase ID: 3580
Molecular Formular: C5H15NO4P+
Molecular Mass: 184.150661
Monoisotopic Mass: 184.0738696
SMILES and InChIs

SMILES:
C[N+](C)(C)CCOP(=O)(O)O
Canonical SMILES:
OP(=O)(OCC[N+](C)(C)C)O
InChI:
InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKey:
YHHSONZFOIEMCP-UHFFFAOYSA-O

Cite this record

CBID:3580 http://www.chembase.cn/molecule-3580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(trimethylazaniumyl)ethoxy]phosphonic acid
IUPAC Traditional name
ChoP
Synonyms
Phosphocholine
Choline phosphate
CAS Number
107-73-3
PubChem SID
160967018
46508785
PubChem CID
1014
MeSH Name
Phosphocholine
Wikipedia Title
Phosphocholine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.1498435  H Acceptors
H Donor LogD (pH = 5.5) -2.8443494 
LogD (pH = 7.4) -3.9787655  Log P -4.7858353 
Molar Refractivity 53.0669 cm3 Polarizability 16.46362 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.43  LOG S -1.7 
Solubility (Water) 4.36e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB03945 external link
Item Information
Drug Groups experimental
Description Calcium and magnesium salts used therapeutically in hepatobiliary dysfunction. [PubChem]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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