EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DGJ729AS3Z
EPA CompTox	DTXSID60201990

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DGJ729AS3Z

EPA CompTox

DTXSID60201990


InChI Key	NFQIYHPAGNZAOO-UHFFFAOYSA-N
Smiles	Clc1cc(ccc1)N1CCN(C1C(Cl)(Cl)Cl)c1cc(Cl)ccc1
InChI	InChI=1S/C16H13Cl5N2/c17-11-3-1-5-13(9-11)22-7-8-23(15(22)16(19,20)21)14-6-2-4-12(18)10-14/h1-6,9-10,15H,7-8H2

InChI Key

NFQIYHPAGNZAOO-UHFFFAOYSA-N

Smiles

Clc1cc(ccc1)N1CCN(C1C(Cl)(Cl)Cl)c1cc(Cl)ccc1

InChI

InChI=1S/C16H13Cl5N2/c17-11-3-1-5-13(9-11)22-7-8-23(15(22)16(19,20)21)14-6-2-4-12(18)10-14/h1-6,9-10,15H,7-8H2

Property Name	Value
Molecular Formula	C16H13Cl5N2
Molecular Weight	407.95
AlogP	6.02
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	6.48
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H13Cl5N2

Molecular Weight

407.95

AlogP

6.02

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

6.48

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	53720-80-2
NORMAN SUSDAT
FDA SRS	DGJ729AS3Z
PubChem	93289
ChemSpider	84220.0

Resources

Reference

CAS NUMBER

53720-80-2

NORMAN SUSDAT

FDA SRS

DGJ729AS3Z

PubChem

93289

ChemSpider

84220.0

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

TRICHLOPHENIDINE

Structure

Physicochemical Descriptors

Cross References