EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SX9R3X1FQV
EPA CompTox	DTXSID4034653

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SX9R3X1FQV

EPA CompTox

DTXSID4034653


InChI Key	STMIIPIFODONDC-UHFFFAOYSA-N
Smiles	CCCCC(Cn1cncn1)(c2ccc(cc2Cl)Cl)O
InChI	InChI=1S/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

InChI Key

STMIIPIFODONDC-UHFFFAOYSA-N

Smiles

CCCCC(Cn1cncn1)(c2ccc(cc2Cl)Cl)O

InChI

InChI=1S/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

Property Name	Value
Molecular Formula	C14H17Cl2N3O
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

C14H17Cl2N3O

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	79983-71-4
NORMAN SUSDAT
FDA SRS	SX9R3X1FQV
PubChem	66461
ChemSpider	59833.0

Resources

Reference

CAS NUMBER

79983-71-4

NORMAN SUSDAT

FDA SRS

SX9R3X1FQV

PubChem

66461

ChemSpider

59833.0

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