Home > Compound List > Compound details
89304-26-7 molecular structure
click picture or here to close

trisodium 1-hydroxy-3-oxopropane-1,2,3-tricarboxylate

ChemBase ID: 130554
Molecular Formular: C6H3Na3O8
Molecular Mass: 272.05253
Monoisotopic Mass: 271.9520999
SMILES and InChIs

SMILES:
C(C(C(=O)[O-])O)(C(=O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
Canonical SMILES:
[O-]C(=O)C(C(=O)C(=O)[O-])C(C(=O)[O-])O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/C6H6O8.3Na/c7-2(5(11)12)1(4(9)10)3(8)6(13)14;;;/h1-2,7H,(H,9,10)(H,11,12)(H,13,14);;;/q;3*+1/p-3
InChIKey:
WSDSCXNEGCRTMS-UHFFFAOYSA-K

Cite this record

CBID:130554 http://www.chembase.cn/molecule-130554.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 1-hydroxy-3-oxopropane-1,2,3-tricarboxylate
IUPAC Traditional name
trisodium 3-oxalomalate
Synonyms
Oxalomalic acid trisodium salt
α-羟基-β-草酰琥珀酸
草酰苹果酸 三钠盐
CAS Number
89304-26-7
MDL Number
MFCD00056721
PubChem SID
162224832
24897945
PubChem CID
24941211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O1626 external link Add to cart Please log in.
Data Source Data ID
PubChem 24941211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1213906  H Acceptors
H Donor LogD (pH = 5.5) -6.860807 
LogD (pH = 7.4) -10.427797  Log P -1.0897429 
Molar Refractivity 69.0242 cm3 Polarizability 14.354916 Å3
Polar Surface Area 157.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Storage Temperature
-20°C expand Show data source
Purity
~95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle