EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GC5LNP46RV
EPA CompTox	DTXSID4065814

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GC5LNP46RV

EPA CompTox

DTXSID4065814


InChI Key	PVYDPFXQCMGQTK-UHFFFAOYSA-N
Smiles	CCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl
InChI	InChI=1S/C14H13Cl4NO2/c1-2-3-4-5-6-19-13(20)7-8(14(19)21)10(16)12(18)11(17)9(7)15/h2-6H2,1H3

InChI Key

PVYDPFXQCMGQTK-UHFFFAOYSA-N

Smiles

CCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl

InChI

InChI=1S/C14H13Cl4NO2/c1-2-3-4-5-6-19-13(20)7-8(14(19)21)10(16)12(18)11(17)9(7)15/h2-6H2,1H3

Property Name	Value
Molecular Formula	C14H13Cl4N1O2
Molecular Weight	366.97
AlogP	5.48
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	37.38
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H13Cl4N1O2

Molecular Weight

366.97

AlogP

5.48

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

37.38

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	14737-86-1
NORMAN SUSDAT
FDA SRS	GC5LNP46RV
PubChem	84616
ChemSpider	76229.0

Resources

Reference

CAS NUMBER

14737-86-1

NORMAN SUSDAT

FDA SRS

GC5LNP46RV

PubChem

84616

ChemSpider

76229.0

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

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

Structure

Physicochemical Descriptors

Cross References