EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z4IDE9ACW3
EPA CompTox	DTXSID30894095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z4IDE9ACW3

EPA CompTox

DTXSID30894095


InChI Key	STMIIPIFODONDC-CQSZACIVSA-N
Smiles	CCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChI	InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/s2

InChI Key

STMIIPIFODONDC-CQSZACIVSA-N

Smiles

CCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl

InChI

InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/s2

Property Name	Value
Molecular Formula	C14H17Cl2N3O1
Molecular Weight	313.07
AlogP	3.66
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	50.94
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H17Cl2N3O1

Molecular Weight

313.07

AlogP

3.66

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

50.94

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	221627-82-3
NORMAN SUSDAT
FDA SRS	Z4IDE9ACW3
PubChem	37888329
ChemSpider	21173802.0

Resources

Reference

CAS NUMBER

221627-82-3

NORMAN SUSDAT

FDA SRS

Z4IDE9ACW3

PubChem

37888329

ChemSpider

21173802.0

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, 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

(-)-HEXACONAZOLE

Structure

Physicochemical Descriptors

Cross References