EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O8QD971Z1G
EPA CompTox	DTXSID2034548

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O8QD971Z1G

EPA CompTox

DTXSID2034548


InChI Key	FBOUIAKEJMZPQG-BLXFFLACSA-N
Smiles	CC(C)(C)[C@H](/C(=Cc1ccc(cc1Cl)Cl)/n2cncn2)O
InChI	InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1

InChI Key

FBOUIAKEJMZPQG-BLXFFLACSA-N

Smiles

CC(C)(C)[C@H](/C(=Cc1ccc(cc1Cl)Cl)/n2cncn2)O

InChI

InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1

Property Name	Value
Molecular Formula	C15H17Cl2N3O
Molecular Weight	325.07
AlogP	3.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.94
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H17Cl2N3O

Molecular Weight

325.07

AlogP

3.99

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.94

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	83657-18-5
NORMAN SUSDAT
FDA SRS	O8QD971Z1G
PubChem	6440728
ChemSpider	4944979.0

Resources

Reference

CAS NUMBER

83657-18-5

NORMAN SUSDAT

FDA SRS

O8QD971Z1G

PubChem

6440728

ChemSpider

4944979.0

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

DINICONAZOLE-M

Structure

Physicochemical Descriptors

Cross References