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15827-60-8 molecular structure
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{[bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methyl}phosphonic acid

ChemBase ID: 127196
Molecular Formular: C9H28N3O15P5
Molecular Mass: 573.198525
Monoisotopic Mass: 573.02085036
SMILES and InChIs

SMILES:
O=P(O)(O)CN(CP(=O)(O)O)CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
Canonical SMILES:
OP(=O)(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O
InChI:
InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)
InChIKey:
DUYCTCQXNHFCSJ-UHFFFAOYSA-N

Cite this record

CBID:127196 http://www.chembase.cn/molecule-127196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methyl}phosphonic acid
IUPAC Traditional name
[bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methylphosphonic acid
Synonyms
DTPMPA
Diethylenetriaminepenta(methylene-phosphonic acid)
DTPMP
dequest®2060
Dequest® 2060
Diethylenetriaminepentakis(methylphosphonic acid) solution
二乙烯三胺五甲叉膦酸 溶液
CAS Number
15827-60-8
MDL Number
MFCD00129718
Beilstein Number
2068968
PubChem SID
24862898
162221518
PubChem CID
85128
Chemspider ID
76777
Wikipedia Title
DTPMP

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
36818 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9554797  H Acceptors 18 
H Donor 10  LogD (pH = 5.5) -14.520013 
LogD (pH = 7.4) -14.8816595  Log P -5.3316736 
Molar Refractivity 108.9098 cm3 Polarizability 44.10639 Å3
Polar Surface Area 297.37 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1789 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1789 8/PG 2 expand Show data source
Concentration
~50% (T) expand Show data source
Grade
technical expand Show data source
Compostion
H2O, ~35% expand Show data source
HCl, 15% expand Show data source
Empirical Formula (Hill Notation)
C9H28N3O15P5 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36818 external link
Other Notes
Multidentate complexing agent1
Packaging
100 mL in glass bottle
Legal Information
Dequest is a registered trademark of Dequest AG

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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