EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T8KXA37068
EPA CompTox	DTXSID5046221

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T8KXA37068

EPA CompTox

DTXSID5046221


InChI Key	KULDXINYXFTXMO-UHFFFAOYSA-N
Smiles	Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
InChI	InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3

InChI Key

KULDXINYXFTXMO-UHFFFAOYSA-N

Smiles

Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12

InChI

InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3

Property Name	Value
Molecular Formula	C14H14Cl3O6P1
Molecular Weight	413.96
AlogP	4.75
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	74.97
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H14Cl3O6P1

Molecular Weight

413.96

AlogP

4.75

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

74.97

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	321-55-1
NORMAN SUSDAT
FDA SRS	T8KXA37068
PubChem	9454
ChemSpider	9082.0

Resources

Reference

CAS NUMBER

321-55-1

NORMAN SUSDAT

FDA SRS

T8KXA37068

PubChem

9454

ChemSpider

9082.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

HALOXON

Structure

Physicochemical Descriptors

Cross References