phosphonatomethylphosphonic acid

CH4O6P2-2 — CID 136758999

IUPACphosphonatomethylphosphonic acid
SMILESO=P([O-])([O-])CP(=O)(O)O
InChIInChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)/p-2
InChIKeyMBKDYNNUVRNNRF-UHFFFAOYSA-L
MW173.98 g/mol
LogP-1.96
Rot. Bonds2

About phosphonatomethylphosphonic acid

phosphonatomethylphosphonic acid (PubChem CID 136758999) has the molecular formula CH4O6P2-2 and a molecular weight of 173.98 g/mol. Its IUPAC name is phosphonatomethylphosphonic acid.

Molecular Properties

Compound Namephosphonatomethylphosphonic acid
PubChem CID136758999
Molecular FormulaCH4O6P2-2
Molecular Weight173.98 g/mol
Exact Mass173.95
IUPAC Namephosphonatomethylphosphonic acid
SMILESO=P([O-])([O-])CP(=O)(O)O
InChIInChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)/p-2
InChIKeyMBKDYNNUVRNNRF-UHFFFAOYSA-L
XLogP-1.96
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.98
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexapotassium;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane;hexane-1,6-diamine;phosphonatomethylphosphonic acid;phosphonomethylphosphonic acid
CID 53487814
CID 162139470
CID 162139470
phosphonomethylphosphonic acid;phosphoric acid
CID 174390883
azane;phosphonomethylphosphonic acid
CID 18674565
acetamide;phosphonomethylphosphonic acid
CID 19382971
ethane-1,2-diamine;hydrogen phosphate;platinum(2+)
CID 175317536
pentane-1,5-diamine;phosphonomethylphosphonic acid
CID 20502841
[ethenyl(hydroxy)phosphoryl]methylphosphonic acid
CID 21059595
hexadecasodium;tetrakis(dioxido-oxo-(phosphonatomethyl)-λ5-phosphane);ethane-1,2-diamine
CID 173054187
bis[[hydroxy(oxido)phosphoryl]methyl]phosphinate
CID 3758106
bis(chromium(3+));hydrogen phosphate
CID 19708255
tetrakis(dihydrogen phosphate);zirconium(4+)
CID 22328152

Frequently Asked Questions

What is the IUPAC name of phosphonatomethylphosphonic acid?
The IUPAC name of phosphonatomethylphosphonic acid (CID 136758999) is phosphonatomethylphosphonic acid.
What is the SMILES notation for phosphonatomethylphosphonic acid?
The canonical SMILES for phosphonatomethylphosphonic acid is O=P([O-])([O-])CP(=O)(O)O.
What is the InChIKey of phosphonatomethylphosphonic acid?
The InChIKey is MBKDYNNUVRNNRF-UHFFFAOYSA-L. The full InChI is InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)/p-2.
What are the key properties of phosphonatomethylphosphonic acid?
phosphonatomethylphosphonic acid has a molecular weight of 173.98 g/mol, XLogP of -1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonatomethylphosphonic acid is sourced from PubChem (CID 136758999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).