EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070850

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070850


InChI Key	BEHWLVCTBALQPJ-UHFFFAOYSA-N
Smiles	CCOC(=O)CCN(CCO)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C22H25BrN6O9/c1-4-38-21(32)5-6-27(7-8-30)18-11-16(24-13(2)31)17(12-20(18)37-3)25-26-22-15(23)9-14(28(33)34)10-19(22)29(35)36/h9-12,30H,4-8H2,1-3H3,(H,24,31)/b26-25+

InChI Key

BEHWLVCTBALQPJ-UHFFFAOYSA-N

Smiles

CCOC(=O)CCN(CCO)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H25BrN6O9/c1-4-38-21(32)5-6-27(7-8-30)18-11-16(24-13(2)31)17(12-20(18)37-3)25-26-22-15(23)9-14(28(33)34)10-19(22)29(35)36/h9-12,30H,4-8H2,1-3H3,(H,24,31)/b26-25+

Property Name	Value
Molecular Formula	C22H25Br1N6O9
Molecular Weight	596.09
AlogP	5.05
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	202.59
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C22H25Br1N6O9

Molecular Weight

596.09

AlogP

5.05

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

202.59

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	67923-49-3
NORMAN SUSDAT
PubChem	106144
ChemSpider	21162530.0

Resources

Reference

CAS NUMBER

67923-49-3

NORMAN SUSDAT

PubChem

106144

ChemSpider

21162530.0

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

.BETA.-ALANINE, N-[5-(ACETYLAMINO)-4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-2-METHOXYPHENYL]-N-(2-HYDROXYETHYL)-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References