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207556-02-3 molecular structure
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trisodium tetrahydrate hydrogen (phosphonatomethyl)phosphonate

ChemBase ID: 131445
Molecular Formular: CH11Na3O10P2
Molecular Mass: 314.008872
Monoisotopic Mass: 313.95205266
SMILES and InChIs

SMILES:
C(P(=O)(O)[O-])P(=O)([O-])[O-].O.O.O.O.[Na+].[Na+].[Na+]
Canonical SMILES:
[O-]P(=O)(CP(=O)(O)[O-])[O-].O.O.O.O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/CH6O6P2.3Na.4H2O/c2-8(3,4)1-9(5,6)7;;;;;;;/h1H2,(H2,2,3,4)(H2,5,6,7);;;;4*1H2/q;3*+1;;;;/p-3
InChIKey:
NPZGSDFOXPZGAQ-UHFFFAOYSA-K

Cite this record

CBID:131445 http://www.chembase.cn/molecule-131445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium tetrahydrate hydrogen (phosphonatomethyl)phosphonate
IUPAC Traditional name
trisodium tetrahydrate hydrogen phosphonatomethylphosphonate
Synonyms
Methylenediphosphonic acid trisodium salt tetrahydrate
亚甲基二膦酸 三钠盐 四水合物
CAS Number
207556-02-3
MDL Number
MFCD00149085
PubChem SID
24856578
162225723
24896703
PubChem CID
71308443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71308443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2687747  H Acceptors
H Donor LogD (pH = 5.5) -6.9396544 
LogD (pH = 7.4) -7.0868974  Log P -2.3549147 
Molar Refractivity 24.5134 cm3 Polarizability 11.315556 Å3
Polar Surface Area 123.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
HOP(O)(ONa)CH2P(O)(ONa)2·4H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 274291 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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