EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20893653

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20893653


InChI Key	NQJUKCVIIGJHRZ-UHFFFAOYSA-N
Smiles	CC(CCl)OP(=O)(OCC(CCl)(CCl)COP(=O)(OC(C)CCl)OC(C)CCl)OC(C)CCl
InChI	InChI=1S/C17H32Cl6O8P2/c1-13(5-18)28-32(24,29-14(2)6-19)26-11-17(9-22,10-23)12-27-33(25,30-15(3)7-20)31-16(4)8-21/h13-16H,5-12H2,1-4H3

InChI Key

NQJUKCVIIGJHRZ-UHFFFAOYSA-N

Smiles

CC(CCl)OP(=O)(OCC(CCl)(CCl)COP(=O)(OC(C)CCl)OC(C)CCl)OC(C)CCl

InChI

InChI=1S/C17H32Cl6O8P2/c1-13(5-18)28-32(24,29-14(2)6-19)26-11-17(9-22,10-23)12-27-33(25,30-15(3)7-20)31-16(4)8-21/h13-16H,5-12H2,1-4H3

Property Name	Value
Molecular Formula	C17H32Cl6O8P2
Molecular Weight	635.97
AlogP	7.28
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	20.0
Polar Surface Area	89.52
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C17H32Cl6O8P2

Molecular Weight

635.97

AlogP

7.28

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

20.0

Polar Surface Area

89.52

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	1047637-37-5
NORMAN SUSDAT
ChemSpider	35308434.0

Resources

Reference

CAS NUMBER

1047637-37-5

NORMAN SUSDAT

ChemSpider

35308434.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,2-BIS(CHLOROMETHYL)-1,3-PROPANEDIYL TETRAKIS(1-CHLORO-2-PROPANYL) BIS(PHOSPHATE)

Structure

Physicochemical Descriptors

Cross References