EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	51HX72H34H
EPA CompTox	DTXSID701024307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

51HX72H34H

EPA CompTox

DTXSID701024307


InChI Key	WNGFKUOERJDDIY-UHFFFAOYSA-N
Smiles	ClC1=CC=C(C=C1)C(=CC2=CC=C(Cl)C=C2Cl)CN3C=NC=C3
InChI	InChI=1/C18H13Cl3N2/c19-16-4-1-13(2-5-16)15(11-23-8-7-22-12-23)9-14-3-6-17(20)10-18(14)21/h1-10,12H,11H2

InChI Key

WNGFKUOERJDDIY-UHFFFAOYSA-N

Smiles

ClC1=CC=C(C=C1)C(=CC2=CC=C(Cl)C=C2Cl)CN3C=NC=C3

InChI

InChI=1/C18H13Cl3N2/c19-16-4-1-13(2-5-16)15(11-23-8-7-22-12-23)9-14-3-6-17(20)10-18(14)21/h1-10,12H,11H2

Property Name	Value
Molecular Formula	C18H13Cl3N2
Molecular Weight	362.01
AlogP	6.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	17.82
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H13Cl3N2

Molecular Weight

362.01

AlogP

6.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

17.82

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	63824-12-4
NORMAN SUSDAT
FDA SRS	51HX72H34H

Resources

Reference

CAS NUMBER

63824-12-4

NORMAN SUSDAT

FDA SRS

51HX72H34H

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

ALICONAZOLE

Structure

Physicochemical Descriptors

Cross References