EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4058655

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4058655


InChI Key	OAHRHEHKTRXORG-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChI	InChI=1S/C19H16O4S/c20-16-6-10-18(11-7-16)24(21,22)19-12-8-17(9-13-19)23-14-15-4-2-1-3-5-15/h1-13,20H,14H2

InChI Key

OAHRHEHKTRXORG-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)S(=O)(=O)c1ccc(OCc2ccccc2)cc1

InChI

InChI=1S/C19H16O4S/c20-16-6-10-18(11-7-16)24(21,22)19-12-8-17(9-13-19)23-14-15-4-2-1-3-5-15/h1-13,20H,14H2

Property Name	Value
Molecular Formula	C19H16O4S1
Molecular Weight	340.08
AlogP	3.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	63.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H16O4S1

Molecular Weight

340.08

AlogP

3.8

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

63.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	63134-33-8
NORMAN SUSDAT
PubChem	14178379
ChemSpider	101336.0

Resources

Reference

CAS NUMBER

63134-33-8

NORMAN SUSDAT

PubChem

14178379

ChemSpider

101336.0

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

BPS-MPE4

Structure

Physicochemical Descriptors

Cross References