EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	30OGU6XH7S
EPA CompTox	DTXSID00177807

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

30OGU6XH7S

EPA CompTox

DTXSID00177807


InChI Key	NRFGEDASJHBPPN-UHFFFAOYSA-N
Smiles	CC(=O)Oc1c(Br)cc(Cl)cc1C(=S)Nc1ccc(Br)cc1
InChI	InChI=1S/C15H10Br2ClNO2S/c1-8(20)21-14-12(6-10(18)7-13(14)17)15(22)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,22)

InChI Key

NRFGEDASJHBPPN-UHFFFAOYSA-N

Smiles

CC(=O)Oc1c(Br)cc(Cl)cc1C(=S)Nc1ccc(Br)cc1

InChI

InChI=1S/C15H10Br2ClNO2S/c1-8(20)21-14-12(6-10(18)7-13(14)17)15(22)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,22)

Property Name	Value
Molecular Formula	C15H10Br2Cl1N1O2S1
Molecular Weight	460.85
AlogP	5.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	38.33
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H10Br2Cl1N1O2S1

Molecular Weight

460.85

AlogP

5.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

38.33

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	23233-88-7
NORMAN SUSDAT
FDA SRS	30OGU6XH7S
PubChem	3034337
ChemSpider	2298817.0

Resources

Reference

CAS NUMBER

23233-88-7

NORMAN SUSDAT

FDA SRS

30OGU6XH7S

PubChem

3034337

ChemSpider

2298817.0

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

BROTIANIDE

Structure

Physicochemical Descriptors

Cross References