EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20213054

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20213054


InChI Key	HRWAGCVMOGWQJF-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c1cc2ccc(OC)cc2s1
InChI	InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3

InChI Key

HRWAGCVMOGWQJF-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c1cc2ccc(OC)cc2s1

InChI

InChI=1S/C16H14O2S/c1-17-13-6-3-11(4-7-13)15-9-12-5-8-14(18-2)10-16(12)19-15/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C16H14O2S1
Molecular Weight	270.07
AlogP	4.59
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	18.46
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H14O2S1

Molecular Weight

270.07

AlogP

4.59

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

18.46

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	63675-74-1
NORMAN SUSDAT
PubChem	850941
ChemSpider	83361.0

Resources

Reference

CAS NUMBER

63675-74-1

NORMAN SUSDAT

PubChem

850941

ChemSpider

83361.0

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

6-METHOXY-2-(4-METHOXYPHENYL)BENZO(B)THIOPHENE

Structure

Physicochemical Descriptors

Cross References