Grundinformationen
- Standard-SMILES
O=C(O)CP(=O)(O)O- InChIKey
XUYJLQHKOGNDPB-UHFFFAOYSA-N- Summenformel
- C2H5O5P
- Durchschnittliche Molmasse
- 140,03 g/mol
- Monoisotopische Masse
- 139,98746025
Namen und Bezeichner
- Bevorzugter Name
- Phosphonoacetic Acid
- IUPAC
- 2-phosphonoacetic acid
- Lokaler Name
- Phosphonoessigsure
- Englischer Name
- PHOSPHONOACETIC ACID
- Summenformel
- C2H5O5P
- Molmasse
- 140.03
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
4408-78-0- PubChem CID
- 546
- DTXSID
DTXSID2045107- ChEMBL
CHEMBL136061、CHEMBL50300- ChEBI
CHEBI:15732- UNII
- N919E46723
- EC Number
- 224-558-1
- Nikkaji
- J138.397C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -2
- Polarare Oberfläche (TPSA)
- 94,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 133
Experimentelle und physikochemische Eigenschaften
Solubility
392000
392 mg/mL at 0 °C
Melting Point
143-146 °C
143 - 146 °C
Physical Description
White crystalline powder; Odorless and hygroscopic; [Alfa Aesar MSDS]
Solid
Collision Cross Section
134.5 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
134.4 Ų [M+Na]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 143 · 143-146 °C (lit.)
- Siedepunkt
- 490.2 · 490.2±47.0 °C(Predicted)
- Dichte
- 1.858 · 1.858±0.06 g/cm3(Predicted)
- Brechungsindex
- 1.518 · 1.5180 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 100 mg/mL, · water: soluble100mg/mL, clear to very slightly hazy, colorless
- pka
- 1.74 · 1.74±0.10(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to off-white
- Wasserlöslichkeit
- Soluble in water.
- BRN
- 1764355 · 1764355
- InChI
- InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
- InChIKey
- XUYJLQHKOGNDPB-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CP(O)(O)=O
- CAS Datenbank
- 4408 · 4408-78-0(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral];H314 (11.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
1.2 [mg/m3]
13 [mg/m3]
79 [mg/m3]
Toxikologische Informationen
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN3261
- hs_code
- 29319019
- RTECS-Nr.
- AJ3278000
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
ATC Code
J - Antiinfectives for systemic use;J05 - Antivirals for systemic use;J05A - Direct acting antivirals;J05AD - Phosphonic acid derivatives;J05AD02 - Fosfonet
QJ - Antiinfectives for systemic use;QJ05 - Antivirals for systemic use;QJ05A - Direct acting antivirals;QJ05AD - Phosphonic acid derivatives;QJ05AD02 - Fosfonet
MeSH Pharmacological Classification
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template.
Verwendung und Herstellung
Anwendungen
VerwendenPhosphonoacetic acid inhibits deoxyribo nucleic acid polymerase, especially in viruses. It is used as an antiviral agent. Further, it is used in the preparation of 1-(dimethylamino)-2,2-bis[(dimethylimmonio)-methyl]ethene diperchlorate by reacting with phosphorus oxychloride.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group.
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