EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9064398

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9064398


InChI Key	ASPNMPVSOMVHRA-UHFFFAOYSA-N
Smiles	COCCOC(=O)CCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C21H23BrN6O9/c1-12(29)24-15-10-17(23-5-4-20(30)37-7-6-35-2)19(36-3)11-16(15)25-26-21-14(22)8-13(27(31)32)9-18(21)28(33)34/h8-11,23H,4-7H2,1-3H3,(H,24,29)/b26-25+

InChI Key

ASPNMPVSOMVHRA-UHFFFAOYSA-N

Smiles

COCCOC(=O)CCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H23BrN6O9/c1-12(29)24-15-10-17(23-5-4-20(30)37-7-6-35-2)19(36-3)11-16(15)25-26-21-14(22)8-13(27(31)32)9-18(21)28(33)34/h8-11,23H,4-7H2,1-3H3,(H,24,29)/b26-25+

Property Name	Value
Molecular Formula	C21H23Br1N6O9
Molecular Weight	582.07
AlogP	5.29
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	200.38
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C21H23Br1N6O9

Molecular Weight

582.07

AlogP

5.29

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

200.38

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	6522-67-4
NORMAN SUSDAT
PubChem	81010
ChemSpider	21172553.0

Resources

Reference

CAS NUMBER

6522-67-4

NORMAN SUSDAT

PubChem

81010

ChemSpider

21172553.0

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]-, 2-METHOXYETHYL ESTER

Structure

Physicochemical Descriptors

Cross References