EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EA590X615B
EPA CompTox	DTXSID301024767

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EA590X615B

EPA CompTox

DTXSID301024767


InChI Key	HUSJLAKLJPOCEL-IAGOWNOFSA-N
Smiles	Clc1ccc(cc1)[C@@]2(Cn3cncn3)O[C@@H]2c4ccc(Cl)cc4Cl
InChI	InChI=1S/C17H12Cl3N3O/c18-12-3-1-11(2-4-12)17(8-23-10-21-9-22-23)16(24-17)14-6-5-13(19)7-15(14)20/h1-7,9-10,16H,8H2/t16-,17-/m1/s1

InChI Key

HUSJLAKLJPOCEL-IAGOWNOFSA-N

Smiles

Clc1ccc(cc1)[C@@]2(Cn3cncn3)O[C@@H]2c4ccc(Cl)cc4Cl

InChI

InChI=1S/C17H12Cl3N3O/c18-12-3-1-11(2-4-12)17(8-23-10-21-9-22-23)16(24-17)14-6-5-13(19)7-15(14)20/h1-7,9-10,16H,8H2/t16-,17-/m1/s1

Property Name	Value
Molecular Formula	C17H12Cl3N3O1
Molecular Weight	379.0
AlogP	4.91
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	43.24
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H12Cl3N3O1

Molecular Weight

379.0

AlogP

4.91

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

43.24

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	93479-96-0
NORMAN SUSDAT
FDA SRS	EA590X615B

Resources

Reference

CAS NUMBER

93479-96-0

NORMAN SUSDAT

FDA SRS

EA590X615B

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

ALTECONAZOLE

Structure

Physicochemical Descriptors

Cross References