EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	RWKXIQVZDAZUIU-UHFFFAOYSA-N
Smiles	O=C(NC=1C=C(C(OC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCOC=3C=CC=CC3)CCOC=4C=CC=CC4)C
InChI	InChI=1/C31H29BrN6O8/c1-21(39)33-26-19-28(36(13-15-45-23-9-5-3-6-10-23)14-16-46-24-11-7-4-8-12-24)30(44-2)20-27(26)34-35-31-25(32)17-22(37(40)41)18-29(31)38(42)43/h3-12,17-20H,13-16H2,1-2H3,(H,33,39)

InChI Key

RWKXIQVZDAZUIU-UHFFFAOYSA-N

Smiles

O=C(NC=1C=C(C(OC)=CC1N=NC2=C(Br)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])N(CCOC=3C=CC=CC3)CCOC=4C=CC=CC4)C

InChI

InChI=1/C31H29BrN6O8/c1-21(39)33-26-19-28(36(13-15-45-23-9-5-3-6-10-23)14-16-46-24-11-7-4-8-12-24)30(44-2)20-27(26)34-35-31-25(32)17-22(37(40)41)18-29(31)38(42)43/h3-12,17-20H,13-16H2,1-2H3,(H,33,39)

Property Name	Value
Molecular Formula	C31H31BrN6O8
Molecular Weight	692.12
AlogP	8.26
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	174.52
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C31H31BrN6O8

Molecular Weight

692.12

AlogP

8.26

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

174.52

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	84000-64-6
NORMAN SUSDAT
PubChem	3019568

Resources

Reference

CAS NUMBER

84000-64-6

NORMAN SUSDAT

PubChem

3019568

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

N-[5-[BIS(2-PHENOXYETHYL)AMINO]-2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]ACETAMIDE

Structure

Physicochemical Descriptors

Cross References