EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y4YW3C2D2S
EPA CompTox	DTXSID7025429

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y4YW3C2D2S

EPA CompTox

DTXSID7025429


InChI Key	AHXGXXJEEHFHDK-UHFFFAOYSA-N
Smiles	Oc1cc2ccc(SSc3cc4ccc(O)cc4cc3)cc2cc1
InChI	InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H

InChI Key

AHXGXXJEEHFHDK-UHFFFAOYSA-N

Smiles

Oc1cc2ccc(SSc3cc4ccc(O)cc4cc3)cc2cc1

InChI

InChI=1S/C20H14O2S2/c21-17-5-1-15-11-19(7-3-13(15)9-17)23-24-20-8-4-14-10-18(22)6-2-16(14)12-20/h1-12,21-22H

Property Name	Value
Molecular Formula	C20H14O2S2
Molecular Weight	350.04
AlogP	6.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	40.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H14O2S2

Molecular Weight

350.04

AlogP

6.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

40.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	6088-51-3
NORMAN SUSDAT
FDA SRS	Y4YW3C2D2S
PubChem	22463
ChemSpider	21068.0

Resources

Reference

CAS NUMBER

6088-51-3

NORMAN SUSDAT

FDA SRS

Y4YW3C2D2S

PubChem

22463

ChemSpider

21068.0

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-HYDROXY-2-NAPHTHYL DISULFIDE

Structure

Physicochemical Descriptors

Cross References