EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LN8CA85VBL
EPA CompTox	DTXSID30171712

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LN8CA85VBL

EPA CompTox

DTXSID30171712


InChI Key	UNYRULLBEFEDBF-UHFFFAOYSA-N
Smiles	Cc1cc(Sc2cc(C)cc(C)c2O)c(O)c(C)c1
InChI	InChI=1S/C16H18O2S/c1-9-5-11(3)15(17)13(7-9)19-14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3

InChI Key

UNYRULLBEFEDBF-UHFFFAOYSA-N

Smiles

Cc1cc(Sc2cc(C)cc(C)c2O)c(O)c(C)c1

InChI

InChI=1S/C16H18O2S/c1-9-5-11(3)15(17)13(7-9)19-14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3

Property Name	Value
Molecular Formula	C16H18O2S1
Molecular Weight	274.1
AlogP	4.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H18O2S1

Molecular Weight

274.1

AlogP

4.48

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	18508-61-7
NORMAN SUSDAT
FDA SRS	LN8CA85VBL
PubChem	87686
ChemSpider	79106.0

Resources

Reference

CAS NUMBER

18508-61-7

NORMAN SUSDAT

FDA SRS

LN8CA85VBL

PubChem

87686

ChemSpider

79106.0

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

2,2'-THIOBIS(4,6-XYLENOL)

Structure

Physicochemical Descriptors

Cross References