EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70221907

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70221907


InChI Key	RXWYFLRAEYPAIV-UHFFFAOYSA-N
Smiles	Cc1c(Br)ccc(c1)N=C=S
InChI	InChI=1S/C8H6BrNS/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3

InChI Key

RXWYFLRAEYPAIV-UHFFFAOYSA-N

Smiles

Cc1c(Br)ccc(c1)N=C=S

InChI

InChI=1S/C8H6BrNS/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3

Property Name	Value
Molecular Formula	C8H6Br1N1S1
Molecular Weight	226.94
AlogP	3.49
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.36
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H6Br1N1S1

Molecular Weight

226.94

AlogP

3.49

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.36

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	71672-88-3
NORMAN SUSDAT
PubChem	522425
ChemSpider	455715.0

Resources

Reference

CAS NUMBER

71672-88-3

NORMAN SUSDAT

PubChem

522425

ChemSpider

455715.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-BROMO-4-ISOTHIOCYANATO-O-TOLUENE

Structure

Physicochemical Descriptors

Cross References