EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KVL61ZF9UO

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KVL61ZF9UO


InChI Key	VWOIKFDZQQLJBJ-DTQAZKPQSA-N
Smiles	CCCCCOc1ccccc1C(=C/SC)n2ccnc2
InChI	InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+

InChI Key

VWOIKFDZQQLJBJ-DTQAZKPQSA-N

Smiles

CCCCCOc1ccccc1C(=C/SC)n2ccnc2

InChI

InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+

Property Name	Value
Molecular Formula	C17H22N2O1S1
Molecular Weight	302.15
AlogP	4.66
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	27.05
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H22N2O1S1

Molecular Weight

302.15

AlogP

4.66

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

27.05

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	130726-68-0
NORMAN SUSDAT
FDA SRS	KVL61ZF9UO

Resources

Reference

CAS NUMBER

130726-68-0

NORMAN SUSDAT

FDA SRS

KVL61ZF9UO

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

NETICONAZOLE

Structure

Physicochemical Descriptors

Cross References