EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BU3L3YF2NY
EPA CompTox	DTXSID60233397

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BU3L3YF2NY

EPA CompTox

DTXSID60233397


InChI Key	LJUKODJASZSKFL-UHFFFAOYSA-N
Smiles	OC(=O)COc1cc2c(sc3ccccc3c2=O)cc1
InChI	InChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)

InChI Key

LJUKODJASZSKFL-UHFFFAOYSA-N

Smiles

OC(=O)COc1cc2c(sc3ccccc3c2=O)cc1

InChI

InChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)

Property Name	Value
Molecular Formula	C15H10O4S1
Molecular Weight	286.03
AlogP	2.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	63.6
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H10O4S1

Molecular Weight

286.03

AlogP

2.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

63.6

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	84434-05-9
NORMAN SUSDAT
FDA SRS	BU3L3YF2NY
PubChem	3019853
ChemSpider	2286922.0

Resources

Reference

CAS NUMBER

84434-05-9

NORMAN SUSDAT

FDA SRS

BU3L3YF2NY

PubChem

3019853

ChemSpider

2286922.0

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

((9-OXO-9H-THIOXANTHEN-2-YL)OXY)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References