EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KKA87692Y8
EPA CompTox	DTXSID5066162

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KKA87692Y8

EPA CompTox

DTXSID5066162


InChI Key	HGYMQZVPTMKXGI-UHFFFAOYSA-N
Smiles	Oc1ccc2ccccc2c1Sc1c2ccccc2ccc1O
InChI	InChI=1S/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H

InChI Key

HGYMQZVPTMKXGI-UHFFFAOYSA-N

Smiles

Oc1ccc2ccccc2c1Sc1c2ccccc2ccc1O

InChI

InChI=1S/C20H14O2S/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H

Property Name	Value
Molecular Formula	C20H14O2S1
Molecular Weight	318.07
AlogP	5.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H14O2S1

Molecular Weight

318.07

AlogP

5.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	17096-15-0
NORMAN SUSDAT
FDA SRS	KKA87692Y8
PubChem	86951
ChemSpider	78439.0

Resources

Reference

CAS NUMBER

17096-15-0

NORMAN SUSDAT

FDA SRS

KKA87692Y8

PubChem

86951

ChemSpider

78439.0

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

2-NAPHTHALENOL, 1,1'-THIOBIS-

Structure

Physicochemical Descriptors

Cross References