EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RF75O3IKOZ
EPA CompTox	DTXSID4039235

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RF75O3IKOZ

EPA CompTox

DTXSID4039235


InChI Key	ZINRVIQBCHAZMM-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Br)cc1Br
InChI	InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2

InChI Key

ZINRVIQBCHAZMM-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Br)cc1Br

InChI

InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2

Property Name	Value
Molecular Formula	C14H7Br2N1O2
Molecular Weight	378.88
AlogP	3.57
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	60.16
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H7Br2N1O2

Molecular Weight

378.88

AlogP

3.57

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

60.16

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	81-49-2
NORMAN SUSDAT
FDA SRS	RF75O3IKOZ
PubChem	6681
ChemSpider	6429.0

Resources

Reference

CAS NUMBER

81-49-2

NORMAN SUSDAT

FDA SRS

RF75O3IKOZ

PubChem

6681

ChemSpider

6429.0

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

1-AMINO-2,4-DIBROMOANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References