EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6VY98BQ7NB
EPA CompTox	DTXSID10868411

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6VY98BQ7NB

EPA CompTox

DTXSID10868411


InChI Key	XKTFQMCPGMTBMD-FYHMSGCOSA-N
Smiles	C[C@@H](/C=C/C=C/C(C)C)C1=NC(=CS1)C2=NC(=CS2)/C=C/[C@@H]([C@@H](C)/C(=CC(=O)N)/OC)OC
InChI	InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1

InChI Key

XKTFQMCPGMTBMD-FYHMSGCOSA-N

Smiles

C[C@@H](/C=C/C=C/C(C)C)C1=NC(=CS1)C2=NC(=CS2)/C=C/[C@@H]([C@@H](C)/C(=CC(=O)N)/OC)OC

InChI

InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1

Property Name	Value
Molecular Formula	C25H33N3O3S2
Molecular Weight	487.2
AlogP	6.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	88.32
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H33N3O3S2

Molecular Weight

487.2

AlogP

6.87

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

88.32

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	76706-55-3
NORMAN SUSDAT
FDA SRS	6VY98BQ7NB
PubChem	10972974
ChemSpider	9148180.0

Resources

Reference

CAS NUMBER

76706-55-3

NORMAN SUSDAT

FDA SRS

6VY98BQ7NB

PubChem

10972974

ChemSpider

9148180.0

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

MYXOTHIAZOL

Structure

Physicochemical Descriptors

Cross References