EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240596

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240596


InChI Key	PBUMZYFAPJBJMW-OCOZRVBESA-N
Smiles	CCOC1=C(NCCC(=O)OC)C=C(NC(C)=O)C(=C1)N=NC1=C(C=C(C=C1Br)[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C20H21BrN6O8/c1-4-35-18-10-15(14(23-11(2)28)9-16(18)22-6-5-19(29)34-3)24-25-20-13(21)7-12(26(30)31)8-17(20)27(32)33/h7-10,22H,4-6H2,1-3H3,(H,23,28)

InChI Key

PBUMZYFAPJBJMW-OCOZRVBESA-N

Smiles

CCOC1=C(NCCC(=O)OC)C=C(NC(C)=O)C(=C1)N=NC1=C(C=C(C=C1Br)[N+]([O-])=O)[N+]([O-])=O

InChI

InChI=1S/C20H21BrN6O8/c1-4-35-18-10-15(14(23-11(2)28)9-16(18)22-6-5-19(29)34-3)24-25-20-13(21)7-12(26(30)31)8-17(20)27(32)33/h7-10,22H,4-6H2,1-3H3,(H,23,28)

Property Name	Value
Molecular Formula	C20H21Br1N6O8
Molecular Weight	552.06
AlogP	5.66
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	191.15
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C20H21Br1N6O8

Molecular Weight

552.06

AlogP

5.66

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

191.15

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	94108-94-8
NORMAN SUSDAT
ChemSpider	21166772.0

Resources

Reference

CAS NUMBER

94108-94-8

NORMAN SUSDAT

ChemSpider

21166772.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METHYL N-(5-(ACETYLAMINO)-4-((2-BROMO-4,6-DINITROPHENYL)AZO)-2-ETHOXYPHENYL)BETA-ALANINATE

Structure

Physicochemical Descriptors

Cross References