EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9WXY5Q4TJB
EPA CompTox	DTXSID30198101

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9WXY5Q4TJB

EPA CompTox

DTXSID30198101


InChI Key	DMLGTNUPSULYID-UHFFFAOYSA-N
Smiles	Oc1cc(SCCOC(=O)c2ccccc2)c(O)c2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C23H16O6S/c24-16-12-17(30-11-10-29-23(28)13-6-2-1-3-7-13)22(27)19-18(16)20(25)14-8-4-5-9-15(14)21(19)26/h1-9,12,24,27H,10-11H2

InChI Key

DMLGTNUPSULYID-UHFFFAOYSA-N

Smiles

Oc1cc(SCCOC(=O)c2ccccc2)c(O)c2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C23H16O6S/c24-16-12-17(30-11-10-29-23(28)13-6-2-1-3-7-13)22(27)19-18(16)20(25)14-8-4-5-9-15(14)21(19)26/h1-9,12,24,27H,10-11H2

Property Name	Value
Molecular Formula	C23H16O6S1
Molecular Weight	420.07
AlogP	3.82
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	100.9
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H16O6S1

Molecular Weight

420.07

AlogP

3.82

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

100.9

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	49831-04-1
NORMAN SUSDAT
FDA SRS	9WXY5Q4TJB
PubChem	3016504
ChemSpider	2284439.0

Resources

Reference

CAS NUMBER

49831-04-1

NORMAN SUSDAT

FDA SRS

9WXY5Q4TJB

PubChem

3016504

ChemSpider

2284439.0

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...

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Last update: Monday, 3 November 2025

2-((1,4-DIHYDROXY-9,10-DIOXO-2-ANTHRYL)THIO)ETHYL BENZOATE

Structure

Physicochemical Descriptors

Cross References