2-phosphonooxyacetate

C2H4O6P- — CID 20849060

IUPAC2-phosphonooxyacetate
SMILESO=C([O-])COP(=O)(O)O
InChIInChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-1
InChIKeyASCFNMCAHFUBCO-UHFFFAOYSA-M
MW155.02 g/mol
LogP-2.15
Rot. Bonds3

About 2-phosphonooxyacetate

2-phosphonooxyacetate (PubChem CID 20849060) has the molecular formula C2H4O6P- and a molecular weight of 155.02 g/mol. Its IUPAC name is 2-phosphonooxyacetate.

Molecular Properties

Compound Name2-phosphonooxyacetate
PubChem CID20849060
Molecular FormulaC2H4O6P-
Molecular Weight155.02 g/mol
Exact Mass154.98
IUPAC Name2-phosphonooxyacetate
SMILESO=C([O-])COP(=O)(O)O
InChIInChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-1
InChIKeyASCFNMCAHFUBCO-UHFFFAOYSA-M
XLogP-2.15
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.02
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phosphonooxyacetate?
The IUPAC name of 2-phosphonooxyacetate (CID 20849060) is 2-phosphonooxyacetate.
What is the SMILES notation for 2-phosphonooxyacetate?
The canonical SMILES for 2-phosphonooxyacetate is O=C([O-])COP(=O)(O)O.
What is the InChIKey of 2-phosphonooxyacetate?
The InChIKey is ASCFNMCAHFUBCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-1.
What are the key properties of 2-phosphonooxyacetate?
2-phosphonooxyacetate has a molecular weight of 155.02 g/mol, XLogP of -2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonooxyacetate is sourced from PubChem (CID 20849060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).