Basic information
- CAS
1429-50-1- Standard SMILES
O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O- InChIKey
NFDRPXJGHKJRLJ-UHFFFAOYSA-N- Molecular formula
- C6H20N2O12P4
- Average molar mass
- 436.12 g/mol
- Monoisotopic mass
- 435.9966706
Overview
Lexidronam is a phosphonate analog of ethylenediaminetetraacetic acid (EDTA), with chelating activity. Lexidronam binds to and associates with hydroxyapatite crystals concentrated in areas of bone turnover. It has been used as a radiopharmaceutical in complexes with radioactive metals to selectively deliver cytotoxic radiation to osteoblastic bone metastases.
Names & identifiers
- Preferred name
- Ethylenediaminetetra(methylenephosphonic acid)
- IUPAC
- [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
- English name
- Ethylenebis(nitrilodimethylene)tetraphosphonic acid
- Molecular formula
- C6H20N2O12P4
- Molecular weight
- 436.12
Names & synonyms
1429-50-1LexidronamEthylenediaminetetra(methylenephosphonic acid)V4CP8RSX7VBRIQUEST 422-25SDTXSID3061689EDTPO(Ethylenedinitrilo)-tetramethylenephosphonic acidEthylenediamine tetra(methylene phosphonic acid)PH540Ethylenediamine tetrakis(methylene phosphonic acid)PH-540
Show more names
edtmpMethylene Phosphonic AcidETHYLENEDIAMINE TETRA(METHYLENEPHOSPHONIC ACID)EDTMPS·Na8sandeqingxiDequest 2041EDTMP, EDTMPAtetrakis(methylene)
Phosphonic acid, (1,2-ethanediylbis(nitrilobis(methylene)))tetrakis-editempaeditempa acid68Ga-EDTMPRefChem:406469DTXCID9034654ethylenediaminetetra(methylenephosphonic)acidN,N,N',N' ethylenediamine tetra(methylenephosphonic acid)
Database identifiers
- CAS
1429-50-1、15142-96-8、22036-77-7、61827-49-4- PubChem CID
- 15025
- DTXSID
DTXSID3061689- ChEMBL
CHEMBL1208647- UNII
- V4CP8RSX7V
- EC Number
- 215-851-5、263-254-3
- Nikkaji
- J56.130D
Properties
Computed structural properties
- XLogP
- -11.2
- Topological polar surface area
- 237 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 11
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 486
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Phosphate Compounds
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsChelating
Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 247 °C · 247 °C
- Boiling point
- 878.7 · 878.7±75.0 °C(Predicted)
- Density
- 1.993 · 1.993±0.06 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- Aqueous Base (Slightly)
- form
- Solid
- pka
- 0.13 · 0.13±0.10(Predicted)
- color
- White
- Water Solubility
- 19.6 g/L · 19.6g/L at 20℃
- InChI
- InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
- InChIKey
- NFDRPXJGHKJRLJ-UHFFFAOYSA-N
- SMILES
- P(=O)(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
- LogP
- -4.1 · -4.1
- CAS DataBase Reference
- 1429 · 1429-50-1(CAS DataBase Reference)
- FDA UNII
- 4 CP8RSX7V · V4CP8RSX7V
- EPA Substance Registry System
- Ethylenediamine tetrakis(methylene phosphonic acid) (1429-50-1)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- TSCA
- TSCA listed
- HS Code
- 29212900 · 29212900
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (58.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 327 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Hazard information
Regulatory Information
Chemical: Phosphonic acid, [1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-
Status: Active Update: 24-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23979
Phosphonic acid, [1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
Not sensitizing in guinea pigs; No evidence of mutagenicity; Similar phosphonate compounds demonstrate moderate skin and eye irritation and no evidence of teratogenicity; [Reference #1] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Aminotrimethylene phosphonic acid.
Hazard Classes and Categories
Skin Irrit. 2 (58.7%)
Carcinogenicity - Category 1B
Safety data
- tsca
- TSCA listed
- hs_code
- 29212900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationChemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.
Uses & manufacturing
UsesUsed in consumer dishwashing and laundry detergents; [Reference #1]
Use ClassificationCosmetics -> Chelating
General Manufacturing InformationPhosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-: ACTIVE
Applications
UsesEthylenediaminetetra(methylenephosphonic acid) is a nitrogenous polyphosphonic acid chelator is able to form complexes with various metal ions.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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上海相辉医药科技有限公司13761987713 · [email protected]
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合肥天健化工有限公司551-65418679 15856988503;15837135945 · [email protected]
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Related reactions
1 records
Compound notes
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