EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10233241

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10233241


InChI Key	PXVSILKUOOKWFV-UHFFFAOYSA-N
Smiles	Brc1ccc(cc1)C(=O)NNC(=O)c1c2ccccc2ccc1
InChI	InChI=1S/C18H13BrN2O2/c19-14-10-8-13(9-11-14)17(22)20-21-18(23)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,20,22)(H,21,23)

InChI Key

PXVSILKUOOKWFV-UHFFFAOYSA-N

Smiles

Brc1ccc(cc1)C(=O)NNC(=O)c1c2ccccc2ccc1

InChI

InChI=1S/C18H13BrN2O2/c19-14-10-8-13(9-11-14)17(22)20-21-18(23)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,20,22)(H,21,23)

Property Name	Value
Molecular Formula	C18H13Br1N2O2
Molecular Weight	368.02
AlogP	4.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	61.69
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H13Br1N2O2

Molecular Weight

368.02

AlogP

4.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

61.69

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	84282-40-6
NORMAN SUSDAT
PubChem	96742
ChemSpider	87346.0

Resources

Reference

CAS NUMBER

84282-40-6

NORMAN SUSDAT

PubChem

96742

ChemSpider

87346.0

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...

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Last update: Monday, 3 November 2025

2'-(4-BROMOBENZOYL)-1-NAPHTHOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References