Structural Complex
Chemical ID: 7PA
IUPAC Name: PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID)
Formal Charge: 0
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: C3 H10 O6 P2
Molecular weight: 204.055
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 8
Heavy Atoms: 11
Systematic name
Program Version Descriptor
ACDLabs 10.04 propane-1,3-diylbis(phosphonic acid)
OpenEye OEToolkits 1.5.0 3-phosphonopropylphosphonic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=P(O)(O)CCCP(=O)(O)O
SMILES_CANONICAL CACTVS 3.341 O[P](O)(=O)CCC[P](O)(O)=O
SMILES CACTVS 3.341 O[P](O)(=O)CCC[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 C(CP(=O)(O)O)CP(=O)(O)O
SMILES OpenEye OEToolkits 1.5.0 C(CP(=O)(O)O)CP(=O)(O)O
InChI InChI 1.03 InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)
InChIKey InChI 1.03 PUVMVPFLXCHEOY-UHFFFAOYSA-N
Chemical Database Mapping
Database Reference ID
PubChem 437081
ZINC ZINC000031962397
SureChEMBL SCHEMBL182326
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