EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2I8V5Q9A78
EPA CompTox	DTXSID80174879

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2I8V5Q9A78

EPA CompTox

DTXSID80174879


InChI Key	IHYNKGRWCDKNEG-UHFFFAOYSA-N
Smiles	Oc1cccc(O)c1C(=O)Nc1ccc(Br)cc1
InChI	InChI=1S/C13H10BrNO3/c14-8-4-6-9(7-5-8)15-13(18)12-10(16)2-1-3-11(12)17/h1-7,16-17H,(H,15,18)

InChI Key

IHYNKGRWCDKNEG-UHFFFAOYSA-N

Smiles

Oc1cccc(O)c1C(=O)Nc1ccc(Br)cc1

InChI

InChI=1S/C13H10BrNO3/c14-8-4-6-9(7-5-8)15-13(18)12-10(16)2-1-3-11(12)17/h1-7,16-17H,(H,15,18)

Property Name	Value
Molecular Formula	C13H10Br1N1O3
Molecular Weight	306.98
AlogP	3.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	69.56
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H10Br1N1O3

Molecular Weight

306.98

AlogP

3.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

69.56

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	20788-07-2
NORMAN SUSDAT
FDA SRS	2I8V5Q9A78
PubChem	65696
ChemSpider	59124.0

Resources

Reference

CAS NUMBER

20788-07-2

NORMAN SUSDAT

FDA SRS

2I8V5Q9A78

PubChem

65696

ChemSpider

59124.0

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

RESORANTEL

Structure

Physicochemical Descriptors

Cross References