EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A25NL3M78T
EPA CompTox	DTXSID5061792

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A25NL3M78T

EPA CompTox

DTXSID5061792


InChI Key	PVGSRFBCZFJQFT-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl
InChI	InChI=1S/C20H25Cl4NO2/c1-2-3-4-5-6-7-8-9-10-11-12-25-19(26)13-14(20(25)27)16(22)18(24)17(23)15(13)21/h2-12H2,1H3

InChI Key

PVGSRFBCZFJQFT-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl

InChI

InChI=1S/C20H25Cl4NO2/c1-2-3-4-5-6-7-8-9-10-11-12-25-19(26)13-14(20(25)27)16(22)18(24)17(23)15(13)21/h2-12H2,1H3

Property Name	Value
Molecular Formula	C20H25Cl4N1O2
Molecular Weight	451.06
AlogP	7.82
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	37.38
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H25Cl4N1O2

Molecular Weight

451.06

AlogP

7.82

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

37.38

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	1571-20-6
NORMAN SUSDAT
FDA SRS	A25NL3M78T
PubChem	74078
ChemSpider	66695.0

Resources

Reference

CAS NUMBER

1571-20-6

NORMAN SUSDAT

FDA SRS

A25NL3M78T

PubChem

74078

ChemSpider

66695.0

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-DODECYL-

Structure

Physicochemical Descriptors

Cross References