기본 정보
- 표준 SMILES
O=C(O)CP(=O)(O)O- InChIKey
XUYJLQHKOGNDPB-UHFFFAOYSA-N- 분자식
- C2H5O5P
- 평균 분자량
- 140.03 g/mol
- 단동위원소 질량
- 139.98746025
이름 및 식별자
- 우선 이름
- Phosphonoacetic Acid
- IUPAC
- 2-phosphonoacetic acid
- 현지명
- 포스포노아세트산
- 영어명
- PHOSPHONOACETIC ACID
- 분자식
- C2H5O5P
- 분자량
- 140.03
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- -2
- 극성 표면적
- 94.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 133
실험 및 물리화학적 성질
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]+
물리화학적 성질
- 녹는점
- 143 · 143-146 °C (lit.)
- 끓는 점
- 490.2 · 490.2±47.0 °C(Predicted)
- 밀도
- 1.858 · 1.858±0.06 g/cm3(Predicted)
- 굴절률
- 1.518 · 1.5180 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 100 mg/mL, · 물: 용해성 100mg/mL, 투명하거나 매우 약간 흐릿함, 무색
- 산도 계수 (pKa)
- 1.74 · 1.74±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- 수용성
- 물에 용해됩니다.
- 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
화학적 성질
White powder
안전 및 규제
GHS 분류
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.
유해성 정보
안전 및 보호
Protective Action Criteria (PAC)
1.2 [mg/m3]
13 [mg/m3]
79 [mg/m3]
독성 정보
안전 데이터
- wgk
- 3
- rtecs
- AJ3278000
- ridadr
- UN3261
- HS 번호
- 29319019
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- 포장분류
- III
- 위험 등급
- 8
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
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.
용도 및 제조
응용 분야
용도Phosphonoacetic 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.
상·하류 제품 정보
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 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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