EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3069350

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3069350


InChI Key	SGXLDQRCIYZKPS-UHFFFAOYSA-N
Smiles	COC(=O)CCN(CCC(=O)OC)c1ccc(cc1)N=Nc1c(Br)cc(cc1Cl)[N+](=O)[O-]
InChI	InChI=1S/C20H20BrClN4O6/c1-31-18(27)7-9-25(10-8-19(28)32-2)14-5-3-13(4-6-14)23-24-20-16(21)11-15(26(29)30)12-17(20)22/h3-6,11-12H,7-10H2,1-2H3/b24-23+

InChI Key

SGXLDQRCIYZKPS-UHFFFAOYSA-N

Smiles

COC(=O)CCN(CCC(=O)OC)c1ccc(cc1)N=Nc1c(Br)cc(cc1Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H20BrClN4O6/c1-31-18(27)7-9-25(10-8-19(28)32-2)14-5-3-13(4-6-14)23-24-20-16(21)11-15(26(29)30)12-17(20)22/h3-6,11-12H,7-10H2,1-2H3/b24-23+

Property Name	Value
Molecular Formula	C20H20Br1Cl1N4O6
Molecular Weight	526.03
AlogP	5.36
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	10.0
Polar Surface Area	123.7
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H20Br1Cl1N4O6

Molecular Weight

526.03

AlogP

5.36

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

10.0

Polar Surface Area

123.7

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	59709-38-5
NORMAN SUSDAT
PubChem	108814
ChemSpider	21161864.0

Resources

Reference

CAS NUMBER

59709-38-5

NORMAN SUSDAT

PubChem

108814

ChemSpider

21161864.0

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-[4-[(2-BROMO-6-CHLORO-4-NITROPHENYL)AZO]PHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References