EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30172224

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30172224


InChI Key	SQDDGOVNJMIFFT-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)C([NH+](C)C)P(=O)(OCC)OCC
InChI	InChI=1S/C11H27NO6P2/c1-7-15-19(13,16-8-2)11(12(5)6)20(14,17-9-3)18-10-4/h11H,7-10H2,1-6H3

InChI Key

SQDDGOVNJMIFFT-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)C([NH+](C)C)P(=O)(OCC)OCC

InChI

InChI=1S/C11H27NO6P2/c1-7-15-19(13,16-8-2)11(12(5)6)20(14,17-9-3)18-10-4/h11H,7-10H2,1-6H3

Property Name	Value
Molecular Formula	C11H27N1O6P2
Molecular Weight	331.13
AlogP	3.36
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	11.0
Polar Surface Area	74.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C11H27N1O6P2

Molecular Weight

331.13

AlogP

3.36

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

11.0

Polar Surface Area

74.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	18855-52-2
NORMAN SUSDAT
PubChem	86795
ChemSpider	78293.0

Resources

Reference

CAS NUMBER

18855-52-2

NORMAN SUSDAT

PubChem

86795

ChemSpider

78293.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

TETRAETHYL ((DIMETHYLAMINO)METHYLENE)BISPHOSPHONATE

Structure

Physicochemical Descriptors

Cross References