기본 정보
- 표준 SMILES
NCCOP(=O)(O)O- InChIKey
SUHOOTKUPISOBE-UHFFFAOYSA-N- 분자식
- C2H8NO4P
- 평균 분자량
- 141.06 g/mol
- 단동위원소 질량
- 141.01909473
이름 및 식별자
- 우선 이름
- Phosphoethanolamine
- IUPAC
- 2-aminoethyl dihydrogen phosphate
- 영어명
- O-Phosphorylethanolamine
- 분자식
- C2H8NO4P
- 분자량
- 141.06
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1071-23-4- PubChem CID
- 1015
- DTXSID
DTXSID5061453- ChEMBL
CHEMBL146972- ChEBI
CHEBI:17553- UNII
- 78A2BX7AEU
- EC Number
- 213-988-5
- Nikkaji
- J12.176B
물성
구조 계산 물성
- XLogP
- -4.8
- 극성 표면적
- 92.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 98
실험 및 물리화학적 성질
Melting Point
241-243 °C
241 - 243 °C
Collision Cross Section
121.6 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
123 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];123.2 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
123.4 Ų [M-H]-
물리화학적 성질
- 녹는점
- 241 · 241-243 °C(lit.)
- 끓는 점
- 335.8 · 335.8±44.0 °C(Predicted)
- 밀도
- 1.554 · 1.554±0.06 g/cm3(Predicted)
- 저장 조건
- 30 °C · Store below +30°C.
- 수용성
- 물에 용해됨
- 용해도
- PBS (pH 7.2): 10 mg/ml
- 산도 계수 (pKa)
- 1 · pK1:5.838(+1);pK2:10.638(0) (25°C)
- 물리적 상태
- powder to crystal
- 색상
- 흰색에서 밝은 노란색
- BRN
- 1758916 · 1758916
- InChI
- InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
- InChIKey
- SUHOOTKUPISOBE-UHFFFAOYSA-N
- SMILES
- C(OP(O)(O)=O)CN
- EPA
- 2 · Ethanol, 2-amino-, dihydrogen phosphate (ester) (1071-23-4)
화학적 성질
O-PHOSPHORYLETHANOLAMINE is white powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 3.7% (3 of 80) of reports.
Danger
H314 (92.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (38.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 80 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 80 reports by companies.;There are 5 notifications provided by 77 of 80 reports by companies with hazard statement code(s).;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
규제 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- KJ5830000
- ridadr
- UN 3261 8/PG 2
- 독성
- LD50 orally in Rabbit: 5820 mg/kg
- HS 번호
- 29221990
- risk_code
- 25-34
- hazard_code
- T,C
- safety_code
- 26-36/37/39-45-27
- 포장분류
- III
- 위험 등급
- 8
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolite Pathways
Fabry disease;Gaucher Disease;Globoid Cell Leukodystrophy;Krabbe disease;Lamivudine Metabolism Pathway;Metachromatic Leukodystrophy (MLD);Phosphatidylcholine Biosynthesis;Phosphatidylcholine Biosynthesis PC(11D3/11D3);Phosphatidylcholine Biosynthesis PC(11D3/11D5);Phosphatidylcholine Biosynthesis PC(11D3/11M3);Total 1853 pathways, visit the HMDB page for details
용도 및 제조
응용 분야
용도O-PHOSPHORYLETHANOLAMINEe is used in the synthesis of Sphingomyelin, a type of sphingolipid found in animal cell membrane.
공급사50 곳
추가 설명
정의ChEBI: The ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain.
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