EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID00236347

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID00236347


InChI Key	CIUVSYGSSMUTLH-UHFFFAOYSA-N
Smiles	CC1=C2C=CC=NC2=C(O)C=C1.CC1=CC(Br)=C(O)C2=C1C=CC=N2
InChI	InChI=1S/C10H8BrNO.C10H9NO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9;1-7-4-5-9(12)10-8(7)3-2-6-11-10/h2-5,13H,1H3;2-6,12H,1H3

InChI Key

CIUVSYGSSMUTLH-UHFFFAOYSA-N

Smiles

CC1=C2C=CC=NC2=C(O)C=C1.CC1=CC(Br)=C(O)C2=C1C=CC=N2

InChI

InChI=1S/C10H8BrNO.C10H9NO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9;1-7-4-5-9(12)10-8(7)3-2-6-11-10/h2-5,13H,1H3;2-6,12H,1H3

Property Name	Value
Molecular Formula	C20H17BrN2O2
Molecular Weight	396.05
AlogP	5.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	66.24
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H17BrN2O2

Molecular Weight

396.05

AlogP

5.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

66.24

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	87453-65-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

87453-65-4

NORMAN SUSDAT

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

INTETRIX

Structure

Physicochemical Descriptors

Cross References