EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T6UJD565HM
EPA CompTox	DTXSID70234678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T6UJD565HM

EPA CompTox

DTXSID70234678


InChI Key	QFKZQXHPVSHDMJ-UHFFFAOYSA-N
Smiles	O=C(OCc1cccs1)c1ccccc1
InChI	InChI=1S/C12H10O2S/c13-12(10-5-2-1-3-6-10)14-9-11-7-4-8-15-11/h1-8H,9H2

InChI Key

QFKZQXHPVSHDMJ-UHFFFAOYSA-N

Smiles

O=C(OCc1cccs1)c1ccccc1

InChI

InChI=1S/C12H10O2S/c13-12(10-5-2-1-3-6-10)14-9-11-7-4-8-15-11/h1-8H,9H2

Property Name	Value
Molecular Formula	C12H10O2S1
Molecular Weight	218.04
AlogP	3.11
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H10O2S1

Molecular Weight

218.04

AlogP

3.11

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	85455-66-9
NORMAN SUSDAT
FDA SRS	T6UJD565HM
PubChem	3020751
ChemSpider	2287554.0

Resources

Reference

CAS NUMBER

85455-66-9

NORMAN SUSDAT

FDA SRS

T6UJD565HM

PubChem

3020751

ChemSpider

2287554.0

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

2-THIENYLMETHYL BENZOATE

Structure

Physicochemical Descriptors

Cross References