Phosphonoessigsure
Phosphonoacetic Acid
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Grundinformationen
- CAS
4408-78-0- Standard-SMILES
O=C(O)CP(=O)(O)O- InChIKey
XUYJLQHKOGNDPB-UHFFFAOYSA-N- Summenformel
- C2.H5.O5.P
- Durchschnittliche Molmasse
- 140,03 g/mol
- Monoisotopische Masse
- 139,98746025
Überblick
Phosphonoacetic acid is 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. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and an antiviral agent. It is a monocarboxylic acid and a member of phosphonic acids. It is functionally related to an acetic acid and a phosphonic acid. It is a conjugate acid of a hydrogen phosphonatoacetate(2-).
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
Phosphonoacetic acid4408-78-0FosfonetAcetic acid, phosphono-Carboxymethanephosphonic acidPhosphonacetic acidNSC-18205DTXSID2045107CHEBI:15732DTXCID0025107N919E46723NSC18205
Weitere Namen anzeigen
AURORA KA-1453phosphonaceticacidphosphono-aceticaciEthephon Impurity 11
RefChem:862336Phosphonoacetate, Disodium224-558-12-phosphonoacetic acidphosphonoacetatePHOSPHONOACETICACIDFosfonoacetic acidMFCD00004311
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 StruktureigenschaftenWird ergänzt
- 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
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
Solubility392 mg/mL at 0 °C
Melting Point
143-146 °C
143 - 146 °C
Vapor Pressure0.00000067 [mmHg]
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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
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.
Gefahrenhinweise
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (88.6%)
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
1.2 [mg/m3]
13 [mg/m3]
79 [mg/m3]
Toxikologische Informationen
Adverse EffectsDermatotoxin - Skin burns.
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN3261
- hs_code
- 29319019
- RTECS-Nr.
- AJ3278000
Chemie und Industrie
Pharmakologische Informationen
ATC Code
J - Antiinfectives for systemic use
QJ - Antiinfectives for systemic use
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.
Tissue LocationsFibroblasts
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesA simple organophosphorus compound that inhibits DNA polymerase, especially in viruses and is used as an antiviral agent. [ChemIDplus]
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.
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Zugehörige Reaktionen
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