Tarpinel 4NL - Substance Summary (SID 162534)
  Table of Contents
 Data Source: 
Depositor: ChemIDplusExternal ID: 003794830
 Properties Computed from Structure:
| Molecular Weight | 293.955562 [g/mol] | | Molecular Formula | C2H4Na4O7P2 | | H-Bond Donor | 1 | | H-Bond Acceptor | 7 | | Rotatable Bond Count | 0 | | Exact Mass | 293.902304 | | MonoIsotopic Mass | 293.902304 | | Topological Polar Surface Area | 147 | | Heavy Atom Count | 15 | | Formal Charge | 0 | | Complexity | 188 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 5 |
Descriptors Computed from Structure:
IUPAC Name: tetrasodium 1,1-diphosphonatoethanol
Canonical SMILES: CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C2H8O7P2.4Na/c1-2(3,10(4,5)6)11(7,8)9;;;;/h3H,1H3,(H2,4,5, 6)(H2,7,8,9);;;;/q;4*+1/p-4
InChIKey: KWXLCDNSEHTOCB-UHFFFAOYSA-J
Substance Information:
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 | Compound ID | 19629 |
| | Molecular Weight | 293.955562 [g/mol] |
| | Molecular Formula | C2H4Na4O7P2 |
| | H-Bond Donor | 1 |
| | H-Bond Acceptor | 7 |
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Reason: 3D generation disallowed.