EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10943393

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10943393


InChI Key	BCYTTWDACSKYHU-UHFFFAOYSA-N
Smiles	O=C(O)C(C(=O)OCC=1C=CC=CC1)C2=CSC=C2
InChI	InChI=1/C14H12O4S/c15-13(16)12(11-6-7-19-9-11)14(17)18-8-10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,15,16)

InChI Key

BCYTTWDACSKYHU-UHFFFAOYSA-N

Smiles

O=C(O)C(C(=O)OCC=1C=CC=CC1)C2=CSC=C2

InChI

InChI=1/C14H12O4S/c15-13(16)12(11-6-7-19-9-11)14(17)18-8-10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,15,16)

Property Name	Value
Molecular Formula	C14H12O4S
Molecular Weight	276.05
AlogP	2.66
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	63.6
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H12O4S

Molecular Weight

276.05

AlogP

2.66

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

63.6

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	21080-93-3
NORMAN SUSDAT
PubChem	13858711

Resources

Reference

CAS NUMBER

21080-93-3

NORMAN SUSDAT

PubChem

13858711

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

BENZYL HYDROGEN 3-THIENYLMALONATE

Structure

Physicochemical Descriptors

Cross References