EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	46QOP2L549
EPA CompTox	DTXSID40148975

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

46QOP2L549

EPA CompTox

DTXSID40148975


InChI Key	FVCZDGBJCOHRKY-UHFFFAOYSA-N
Smiles	Cc1c(cco1)C(S)(S)c1ccco1
InChI	InChI=1S/C10H10O2S2/c1-7-8(4-6-11-7)10(13,14)9-3-2-5-12-9/h2-6,13-14H,1H3

InChI Key

FVCZDGBJCOHRKY-UHFFFAOYSA-N

Smiles

Cc1c(cco1)C(S)(S)c1ccco1

InChI

InChI=1S/C10H10O2S2/c1-7-8(4-6-11-7)10(13,14)9-3-2-5-12-9/h2-6,13-14H,1H3

Property Name	Value
Molecular Formula	C10H10O2S2
Molecular Weight	226.01
AlogP	3.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H10O2S2

Molecular Weight

226.01

AlogP

3.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	109537-55-5
NORMAN SUSDAT
FDA SRS	46QOP2L549
PubChem	526616
ChemSpider	459073.0

Resources

Reference

CAS NUMBER

109537-55-5

NORMAN SUSDAT

FDA SRS

46QOP2L549

PubChem

526616

ChemSpider

459073.0

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

FURFURYL 2-METHYL-3-FURYL DISULFIDE

Structure

Physicochemical Descriptors

Cross References