EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20941704

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20941704


InChI Key	KIJPXDAIDVAZHQ-UHFFFAOYSA-N
Smiles	ClC(COP(OCC(Cl)COCC=C)OCC(Cl)COCC=C)COCC=C
InChI	InChI=1/C18H30Cl3O6P/c1-4-7-22-10-16(19)13-25-28(26-14-17(20)11-23-8-5-2)27-15-18(21)12-24-9-6-3/h4-6,16-18H,1-3,7-15H2

InChI Key

KIJPXDAIDVAZHQ-UHFFFAOYSA-N

Smiles

ClC(COP(OCC(Cl)COCC=C)OCC(Cl)COCC=C)COCC=C

InChI

InChI=1/C18H30Cl3O6P/c1-4-7-22-10-16(19)13-25-28(26-14-17(20)11-23-8-5-2)27-15-18(21)12-24-9-6-3/h4-6,16-18H,1-3,7-15H2

Property Name	Value
Molecular Formula	C18H30Cl3O6P
Molecular Weight	478.08
AlogP	4.69
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	55.38
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H30Cl3O6P

Molecular Weight

478.08

AlogP

4.69

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

55.38

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	19865-30-6
NORMAN SUSDAT
PubChem	89237

Resources

Reference

CAS NUMBER

19865-30-6

NORMAN SUSDAT

PubChem

89237

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

TRIS[3-(ALLYLOXY)-2-CHLOROPROPYL] PHOSPHITE

Structure

Physicochemical Descriptors

Cross References