EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZYT6L46J4E
EPA CompTox	DTXSID5063609

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZYT6L46J4E

EPA CompTox

DTXSID5063609


InChI Key	XTCNECLGISWWCO-UHFFFAOYSA-N
Smiles	CCn1c(=S)ccc2cc(OC)ccc12
InChI	InChI=1S/C12H13NOS/c1-3-13-11-6-5-10(14-2)8-9(11)4-7-12(13)15/h4-8H,3H2,1-2H3

InChI Key

XTCNECLGISWWCO-UHFFFAOYSA-N

Smiles

CCn1c(=S)ccc2cc(OC)ccc12

InChI

InChI=1S/C12H13NOS/c1-3-13-11-6-5-10(14-2)8-9(11)4-7-12(13)15/h4-8H,3H2,1-2H3

Property Name	Value
Molecular Formula	C12H13N1O1S1
Molecular Weight	219.07
AlogP	3.4
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	14.16
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H13N1O1S1

Molecular Weight

219.07

AlogP

3.4

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

14.16

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	4800-53-7
NORMAN SUSDAT
FDA SRS	ZYT6L46J4E
PubChem	78525
ChemSpider	70886.0

Resources

Reference

CAS NUMBER

4800-53-7

NORMAN SUSDAT

FDA SRS

ZYT6L46J4E

PubChem

78525

ChemSpider

70886.0

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(1H)-QUINOLINETHIONE, 1-ETHYL-6-METHOXY-

Structure

Physicochemical Descriptors

Cross References