EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	HNTHYIFATPHINP-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(CC=C)CC(O)COC)C
InChI	InChI=1/C22H25BrN6O8/c1-5-6-27(11-15(31)12-36-3)19-9-17(24-13(2)30)18(10-21(19)37-4)25-26-22-16(23)7-14(28(32)33)8-20(22)29(34)35/h5,7-10,15,31H,1,6,11-12H2,2-4H3,(H,24,30)

InChI Key

HNTHYIFATPHINP-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(CC=C)CC(O)COC)C

InChI

InChI=1/C22H25BrN6O8/c1-5-6-27(11-15(31)12-36-3)19-9-17(24-13(2)30)18(10-21(19)37-4)25-26-22-16(23)7-14(28(32)33)8-20(22)29(34)35/h5,7-10,15,31H,1,6,11-12H2,2-4H3,(H,24,30)

Property Name	Value
Molecular Formula	C22H27BrN6O8
Molecular Weight	580.09
AlogP	5.3
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	185.52
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C22H27BrN6O8

Molecular Weight

580.09

AlogP

5.3

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

185.52

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	94157-90-1
NORMAN SUSDAT
PubChem	21149795

Resources

Reference

CAS NUMBER

94157-90-1

NORMAN SUSDAT

PubChem

21149795

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

N-[2-[(2-BROMO-4,6-DINITROPHENYL)AZO]-5-[(2-HYDROXY-3-METHOXYPROPYL)ALLYLAMINO]-4-METHOXYPHENYL]ACETAMIDE

Structure

Physicochemical Descriptors

Cross References