EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	68KB4PUM3L
EPA CompTox	DTXSID50177953

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

68KB4PUM3L

EPA CompTox

DTXSID50177953


InChI Key	XHYRHAQEXJIVJX-UHFFFAOYSA-N
Smiles	s1ccc2ccc3ccccc3c12
InChI	InChI=1S/C12H8S/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11/h1-8H

InChI Key

XHYRHAQEXJIVJX-UHFFFAOYSA-N

Smiles

s1ccc2ccc3ccccc3c12

InChI

InChI=1S/C12H8S/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11/h1-8H

Property Name	Value
Molecular Formula	C12H8S1
Molecular Weight	184.03
AlogP	4.05
Hydrogen Bond Acceptor	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H8S1

Molecular Weight

184.03

AlogP

4.05

Hydrogen Bond Acceptor

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	234-41-3
NORMAN SUSDAT
FDA SRS	68KB4PUM3L
PubChem	9193
ChemSpider	8838.0

Resources

Reference

CAS NUMBER

234-41-3

NORMAN SUSDAT

FDA SRS

68KB4PUM3L

PubChem

9193

ChemSpider

8838.0

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

NAPHTHO(1,2-B)THIOPHENE

Structure

Physicochemical Descriptors

Cross References