EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V2TG9VZA3M
EPA CompTox	DTXSID3061637

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V2TG9VZA3M

EPA CompTox

DTXSID3061637


InChI Key	JIEINYQEXWLMCU-UHFFFAOYSA-N
Smiles	COc1c(NC(=O)c2c(O)cc3ccc(Br)cc3c2)cccc1
InChI	InChI=1S/C18H14BrNO3/c1-23-17-5-3-2-4-15(17)20-18(22)14-9-12-8-13(19)7-6-11(12)10-16(14)21/h2-10,21H,1H3,(H,20,22)

InChI Key

JIEINYQEXWLMCU-UHFFFAOYSA-N

Smiles

COc1c(NC(=O)c2c(O)cc3ccc(Br)cc3c2)cccc1

InChI

InChI=1S/C18H14BrNO3/c1-23-17-5-3-2-4-15(17)20-18(22)14-9-12-8-13(19)7-6-11(12)10-16(14)21/h2-10,21H,1H3,(H,20,22)

Property Name	Value
Molecular Formula	C18H14Br1N1O3
Molecular Weight	371.02
AlogP	4.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	62.05
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H14Br1N1O3

Molecular Weight

371.02

AlogP

4.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

62.05

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1237-75-8
NORMAN SUSDAT
FDA SRS	V2TG9VZA3M
PubChem	71060
ChemSpider	64216.0

Resources

Reference

CAS NUMBER

1237-75-8

NORMAN SUSDAT

FDA SRS

V2TG9VZA3M

PubChem

71060

ChemSpider

64216.0

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-NAPHTHALENECARBOXAMIDE, 7-BROMO-3-HYDROXY-N-(2-METHOXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References