EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NC5TWZ5Q9W
EPA CompTox	DTXSID70233601

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NC5TWZ5Q9W

EPA CompTox

DTXSID70233601


InChI Key	YMBWRALKQKZRIV-UHFFFAOYSA-N
Smiles	Oc1c(Oc2ccc(cc2)[N+](=O)[O-])cc(Br)cc1
InChI	InChI=1S/C12H8BrNO4/c13-8-1-6-11(15)12(7-8)18-10-4-2-9(3-5-10)14(16)17/h1-7,15H

InChI Key

YMBWRALKQKZRIV-UHFFFAOYSA-N

Smiles

Oc1c(Oc2ccc(cc2)[N+](=O)[O-])cc(Br)cc1

InChI

InChI=1S/C12H8BrNO4/c13-8-1-6-11(15)12(7-8)18-10-4-2-9(3-5-10)14(16)17/h1-7,15H

Property Name	Value
Molecular Formula	C12H8Br1N1O4
Molecular Weight	308.96
AlogP	3.86
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	72.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H8Br1N1O4

Molecular Weight

308.96

AlogP

3.86

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

72.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	84604-85-3
NORMAN SUSDAT
FDA SRS	NC5TWZ5Q9W
PubChem	3020004
ChemSpider	2287023.0

Resources

Reference

CAS NUMBER

84604-85-3

NORMAN SUSDAT

FDA SRS

NC5TWZ5Q9W

PubChem

3020004

ChemSpider

2287023.0

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

4-BROMO-2-(4-NITROPHENOXY)PHENOL

Structure

Physicochemical Descriptors

Cross References