EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	30GSK201LJ
EPA CompTox	DTXSID1041764

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

30GSK201LJ

EPA CompTox

DTXSID1041764


InChI Key	REEFSLKDEDEWAO-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1NC(C(Cl)(Cl)Cl)NC=O)Cl)Cl
InChI	InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)

InChI Key

REEFSLKDEDEWAO-UHFFFAOYSA-N

Smiles

C1=CC(=C(C=C1NC(C(Cl)(Cl)Cl)NC=O)Cl)Cl

InChI

InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)

Property Name	Value
Molecular Formula	C9H7Cl5N2O1
Molecular Weight	333.9
AlogP	4.69
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	44.62
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H7Cl5N2O1

Molecular Weight

333.9

AlogP

4.69

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

44.62

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	20856-57-9
NORMAN SUSDAT
FDA SRS	30GSK201LJ
PubChem	30331
ChemSpider	28170.0

Resources

Reference

CAS NUMBER

20856-57-9

NORMAN SUSDAT

FDA SRS

30GSK201LJ

PubChem

30331

ChemSpider

28170.0

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

CHLORANIFORMETHANE

Structure

Physicochemical Descriptors

Cross References