EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XEY539P99X
EPA CompTox	DTXSID1070804

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XEY539P99X

EPA CompTox

DTXSID1070804


InChI Key	JLDDLKBDGUOXJC-UHFFFAOYSA-N
Smiles	CCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl
InChI	InChI=1S/C16H17Cl4NO2/c1-2-3-4-5-6-7-8-21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h2-8H2,1H3

InChI Key

JLDDLKBDGUOXJC-UHFFFAOYSA-N

Smiles

CCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl

InChI

InChI=1S/C16H17Cl4NO2/c1-2-3-4-5-6-7-8-21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h2-8H2,1H3

Property Name	Value
Molecular Formula	C16H17Cl4N1O2
Molecular Weight	395.0
AlogP	6.26
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	37.38
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H17Cl4N1O2

Molecular Weight

395.0

AlogP

6.26

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

37.38

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	67905-35-5
NORMAN SUSDAT
FDA SRS	XEY539P99X
PubChem	106040
ChemSpider	95532.0

Resources

Reference

CAS NUMBER

67905-35-5

NORMAN SUSDAT

FDA SRS

XEY539P99X

PubChem

106040

ChemSpider

95532.0

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

1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-OCTYL-

Structure

Physicochemical Descriptors

Cross References