EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4SK5WWD3QJ
EPA CompTox	DTXSID90233269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4SK5WWD3QJ

EPA CompTox

DTXSID90233269


InChI Key	INITWIZQTGTCFY-UHFFFAOYSA-N
Smiles	COc1ccc(Br)cc1Oc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C13H10BrNO4/c1-18-12-7-2-9(14)8-13(12)19-11-5-3-10(4-6-11)15(16)17/h2-8H,1H3

InChI Key

INITWIZQTGTCFY-UHFFFAOYSA-N

Smiles

COc1ccc(Br)cc1Oc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C13H10BrNO4/c1-18-12-7-2-9(14)8-13(12)19-11-5-3-10(4-6-11)15(16)17/h2-8H,1H3

Property Name	Value
Molecular Formula	C13H10Br1N1O4
Molecular Weight	322.98
AlogP	4.16
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	61.6
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H10Br1N1O4

Molecular Weight

322.98

AlogP

4.16

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

61.6

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	84304-18-7
NORMAN SUSDAT
FDA SRS	4SK5WWD3QJ
PubChem	3019838
ChemSpider	2286911.0

Resources

Reference

CAS NUMBER

84304-18-7

NORMAN SUSDAT

FDA SRS

4SK5WWD3QJ

PubChem

3019838

ChemSpider

2286911.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3-BROMO-6-METHOXY-1-(4-NITROPHENOXY)BENZENE

Structure

Physicochemical Descriptors

Cross References