EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20223537

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20223537


InChI Key	GEPCUGWTRJLRBV-UHFFFAOYSA-N
Smiles	Cc1cc2c(cc1)nc(s2)c1cc2c(cc1)nc(s2)c1cc2c(cc1)nc(s2)c1ccc(N)cc1
InChI	InChI=1S/C28H18N4S3/c1-15-2-9-20-23(12-15)33-27(31-20)17-6-11-22-25(14-17)35-28(32-22)18-5-10-21-24(13-18)34-26(30-21)16-3-7-19(29)8-4-16/h2-14H,29H2,1H3

InChI Key

GEPCUGWTRJLRBV-UHFFFAOYSA-N

Smiles

Cc1cc2c(cc1)nc(s2)c1cc2c(cc1)nc(s2)c1cc2c(cc1)nc(s2)c1ccc(N)cc1

InChI

InChI=1S/C28H18N4S3/c1-15-2-9-20-23(12-15)33-27(31-20)17-6-11-22-25(14-17)35-28(32-22)18-5-10-21-24(13-18)34-26(30-21)16-3-7-19(29)8-4-16/h2-14H,29H2,1H3

Property Name	Value
Molecular Formula	C28H18N4S3
Molecular Weight	506.07
AlogP	8.41
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	64.69
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H18N4S3

Molecular Weight

506.07

AlogP

8.41

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

64.69

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	73302-00-8
NORMAN SUSDAT
PubChem	44146262
ChemSpider	34996988.0

Resources

Reference

CAS NUMBER

73302-00-8

NORMAN SUSDAT

PubChem

44146262

ChemSpider

34996988.0

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

4-(6-METHYL(2,6':2',6''-TERBENZOTHIAZOL)-2''-YL)ANILINE

Structure

Physicochemical Descriptors

Cross References