1-히드록시에틸리덴-1,1-디포스포닌산

1-하이드록시에틸리덴-1,1-디포스포닌산 · 1-히드록시에틸리덴-1,1-디포스포닌산 · 1-하이드록시에틸리덴-1,1-디포스포닌산(1-HYDROXYETHYLIDENE-1,1-DIPHOSPHONICA... · 에티드로닉애씨드 · (1-하이드록티에틸리덴)다이포스포닉애씨드및그염류 · HEDP · ETIDRONIC ACID · DEQUEST 2010

https://huagongshe.com/ko/chemical/3305

식별자 및 물리적 특성

CAS No.	2809-21-4
분자식	C2H8O7P2
평균 분자량	206.03 g/mol
단동위원소 질량	205.97452586 g/mol
SMILES	CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey	DBVJJBKOTRCVKF-UHFFFAOYSA-N
PubChem CID	3305
ChEMBL	CHEMBL871
ChEBI	CHEBI:4907
EC No.	220-552-8
DTXSID	DTXSID6023028
현지명	1-히드록시에틸리덴-1,1-디포스포닌산

화학 및 물리적 성질

XLogP	-3.7
극성 표면적	135
수소 결합 공여자 수	5
수소 결합 수용자 수	7
회전 가능 결합 수	2
무거운 원자 수	11
형식 전하	0
복잡도	211
물질 분류	Other Classes -> Organic Acids
의약품	PharmaceuticalsPharmaceuticals -> Listed in ZINC15
화장품	Cosmetic ingredients (Etidronic Acid) -> CIR (Cosmetic Ingredient Review)Chelating
향료	Fragrance Ingredient (Phosphonic acid, (1-hydroxyethylidene)bis-) -> IFRA transparency List
LogP(분배 계수)	-3.8
식품 첨가물	BOILER WATER ADDITIVE -> FDA Substance added to food
용해도	1.15e+01 g/L메탄올(약간 용해됨), 물(약간 용해됨)
Human Drugs	Breast FeedingLactationBisphosphonatesBone Density Conservation AgentsDiphosphonates
녹는점	198-199105 °C198~199℃
Food Contact Substances	FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description	CBIDry PowderLiquidWhite odorless powder[MSDSonline]Solid
끓는 점	578.8±60.0 °C(Predicted)
밀도	1.45 (60% aq.)
증기압	0Pa at 25℃
저장 조건	Sealed in dry,Room Temperature
pKa(산도 계수)	1.35, 2.87, 7.03, 11.3(at 25℃)
물리적 상태	가루
색상	하얀색
pH	pH (1.7→100, 25℃) : 1.3～1.8
용해도	물에 용해됩니다.
Merck	14,3863
BRN	1789291
안정성	안정적인. 강한 산화제와 호환되지 않습니다.
화장품 원료 기능	킬레이팅
InChI	1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
InChIKey	DBVJJBKOTRCVKF-UHFFFAOYSA-N
SMILES	CC(O)(P(O)(O)=O)P(O)(O)=O
LogP(분배 계수)	-3.5
EPA	Etidronic acid (2809-21-4)

화학적 성질

light beige powder

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 1.6% (35 of 2257) of reports.DangerH290 (34.6%): May be corrosive to metals [Warning Corrosive to Metals]P234, P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P390, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2257 reports by companies from 33 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Chemical: Phosphonic acid, (1-hydroxyethylidene)bis-Phosphonic acid, P,P'-(1-hydroxyethylidene)bis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphonic acid, P,P'-(1-hydroxyethylidene)bis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 15-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16011Etidronic acid: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	IMAP assessments - Etidronic acids: Human health tier II assessment
유해성 요약	No human data, but not expected to increase risk of congenital abnormalities based on animal studies[REPROTOX] Safe to use as a sequestrant in food preparation[JECFA] Causes gastrointestinal bleeding in lethal-dose feeding studies of mice[RTECS] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitis[MSDSonline]
Special Reports	THE SYSTEMIC TOXICITY, SKIN TOLERANCE & ECOTOXICITY OF PRIMARY MATERIALS USED IN THE TREATMENT OF WATER, EG, ANTICORROSION PHOSPHONATES WAS STUDIED. HYDROXYETHANE DIPHOSPHONIC ACID HAD LOW TOXICITY & PRESENTED NO POTENTIAL HAZARD.[KASTNER W ET ALTOXICITY AND ECOTOXICITY OF WATER TREATMENT PRODUCTSL' EAU, L' INDUSTRIE, LES NUISANCES 72: 47 (1983)]
EPA Safer Chemical	Chemical: Etidronic acid

용도

Etidronate (Didronel) is a human protein tyrosine phosphatase inhibitor with IC50 of 0.2 μM.