Ethyl dihydrogen diphosphate , CAS No.20680-57-3

CAS: 20680-57-3 Cat. No.: E1307082 분자식: C₂H₈O₇P₂ 분자량: 206.03 PubChem CID: 448674

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Specifications

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이름과 식별자

• 정식 스마일: CCOP(=O)(O)OP(=O)(O)O
• IUPAC Name: ethyl phosphono hydrogen phosphate
• InChIKey: OJDJHGIXNZPZFD-UHFFFAOYSA-N
• INCHI: 1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)
• 이성체 SMILES: CCOP(=O)(O)OP(=O)(O)O
• PubChem CID: 448674
• 분자량: 206.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organic oxoanionic compounds
      • Subclass Organic pyrophosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organic oxoanionic compounds
• Subclass: Organic pyrophosphates
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic pyrophosphates
• Alternative Parents: Monoalkyl phosphates Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic pyrophosphate - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 206.030 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 205.975 Da
• Monoisotopic Mass: 205.975 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 204.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1