EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E375EMI4HW
EPA CompTox	DTXSID90864810

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E375EMI4HW

EPA CompTox

DTXSID90864810


InChI Key	JGQKYWPSFPCKLW-UHFFFAOYSA-N
Smiles	CC(C(O)=O)c1scc(n1)c2ccc(Br)cc2
InChI	InChI=1S/C12H10BrNO2S/c1-7(12(15)16)11-14-10(6-17-11)8-2-4-9(13)5-3-8/h2-7H,1H3,(H,15,16)

InChI Key

JGQKYWPSFPCKLW-UHFFFAOYSA-N

Smiles

CC(C(O)=O)c1scc(n1)c2ccc(Br)cc2

InChI

InChI=1S/C12H10BrNO2S/c1-7(12(15)16)11-14-10(6-17-11)8-2-4-9(13)5-3-8/h2-7H,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C12H10Br1N1O2S1
Molecular Weight	310.96
AlogP	3.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.19
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H10Br1N1O2S1

Molecular Weight

310.96

AlogP

3.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.19

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	17969-45-8
NORMAN SUSDAT
FDA SRS	E375EMI4HW

Resources

Reference

CAS NUMBER

17969-45-8

NORMAN SUSDAT

FDA SRS

E375EMI4HW

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

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Structure

Physicochemical Descriptors

Cross References