EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90400651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90400651


InChI Key	OMTPMIYCEZYHFY-UHFFFAOYSA-N
Smiles	CC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C
InChI	InChI=1S/C13H28Cl2O6P2/c1-9(2)18-22(16,19-10(3)4)13(14,15)23(17,20-11(5)6)21-12(7)8/h9-12H,1-8H3

InChI Key

OMTPMIYCEZYHFY-UHFFFAOYSA-N

Smiles

CC(C)OP(=O)(OC(C)C)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C

InChI

InChI=1S/C13H28Cl2O6P2/c1-9(2)18-22(16,19-10(3)4)13(14,15)23(17,20-11(5)6)21-12(7)8/h9-12H,1-8H3

Property Name	Value
Molecular Formula	C13H28Cl2O6P2
Molecular Weight	412.07
AlogP	6.16
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	71.06
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C13H28Cl2O6P2

Molecular Weight

412.07

AlogP

6.16

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

71.06

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	10596-22-2
NORMAN SUSDAT
PubChem	4193748
ChemSpider	3404270.0

Resources

Reference

CAS NUMBER

10596-22-2

NORMAN SUSDAT

PubChem

4193748

ChemSpider

3404270.0

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

TETRAPROPAN-2-YL (DICHLOROMETHYLENE)BIS(PHOSPHONATE)

Structure

Physicochemical Descriptors

Cross References