EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8Z2Z19C8Z1

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8Z2Z19C8Z1


InChI Key	SWKACZZMDOWWGU-RHSMWYFYSA-N
Smiles	C#CCOC[C@@H]1CO[C@@](O1)(Cn2ccnc2)c3ccc(cc3Cl)Cl
InChI	InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2/t14-,17-/m1/s1

InChI Key

SWKACZZMDOWWGU-RHSMWYFYSA-N

Smiles

C#CCOC[C@@H]1CO[C@@](O1)(Cn2ccnc2)c3ccc(cc3Cl)Cl

InChI

InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2/t14-,17-/m1/s1

Property Name	Value
Molecular Formula	C17H16Cl2N2O3
Molecular Weight	366.05
AlogP	3.11
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	45.51
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H16Cl2N2O3

Molecular Weight

366.05

AlogP

3.11

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

45.51

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	61400-59-7
NORMAN SUSDAT
FDA SRS	8Z2Z19C8Z1
PubChem	3047814
ChemSpider	2310128.0

Resources

Reference

CAS NUMBER

61400-59-7

NORMAN SUSDAT

FDA SRS

8Z2Z19C8Z1

PubChem

3047814

ChemSpider

2310128.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PARCONAZOLE

Structure

Physicochemical Descriptors

Cross References