EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U89MCO87LX
EPA CompTox	DTXSID2048406

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U89MCO87LX

EPA CompTox

DTXSID2048406


InChI Key	TXOKWXJQVFUUDD-UHFFFAOYSA-N
Smiles	CCN(CC)CCOc1ccc(cc1)c2sc3ccc(Cl)cc3n2
InChI	InChI=1S/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3

InChI Key

TXOKWXJQVFUUDD-UHFFFAOYSA-N

Smiles

CCN(CC)CCOc1ccc(cc1)c2sc3ccc(Cl)cc3n2

InChI

InChI=1S/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C19H21Cl1N2O1S1
Molecular Weight	360.11
AlogP	5.34
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	25.36
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H21Cl1N2O1S1

Molecular Weight

360.11

AlogP

5.34

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

25.36

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	15599-36-7
NORMAN SUSDAT
FDA SRS	U89MCO87LX

Resources

Reference

CAS NUMBER

15599-36-7

NORMAN SUSDAT

FDA SRS

U89MCO87LX

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

HALETAZOLE

Structure

Physicochemical Descriptors

Cross References