EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7068423

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7068423


InChI Key	LOBGJBGIERWYHR-UHFFFAOYSA-N
Smiles	CCN(CCC(=O)OCCOC)c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C23H27BrN6O9/c1-5-28(7-6-22(32)39-9-8-37-3)19-12-17(25-14(2)31)18(13-21(19)38-4)26-27-23-16(24)10-15(29(33)34)11-20(23)30(35)36/h10-13H,5-9H2,1-4H3,(H,25,31)

InChI Key

LOBGJBGIERWYHR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C23H27BrN6O9/c1-5-28(7-6-22(32)39-9-8-37-3)19-12-17(25-14(2)31)18(13-21(19)38-4)26-27-23-16(24)10-15(29(33)34)11-20(23)30(35)36/h10-13H,5-9H2,1-4H3,(H,25,31)

Property Name	Value
Molecular Formula	C23H27Br1N6O9
Molecular Weight	610.1
AlogP	5.7
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	191.59
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C23H27Br1N6O9

Molecular Weight

610.1

AlogP

5.7

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

191.59

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	42861-47-2
NORMAN SUSDAT
PubChem	170694
ChemSpider	21161312.0

Resources

Reference

CAS NUMBER

42861-47-2

NORMAN SUSDAT

PubChem

170694

ChemSpider

21161312.0

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-ETHYL-, 2-METHOXYETHYL ESTER

Structure

Physicochemical Descriptors

Cross References