EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1071951

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1071951


InChI Key	DQHAOOGYAZZHJJ-UHFFFAOYSA-N
Smiles	CCC(=O)Nc1c(cc(OC)c(c1)N(CCC(=O)OC)CCC(=O)OC)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C24H28N6O10/c1-5-22(31)25-17-13-20(28(10-8-23(32)39-3)11-9-24(33)40-4)21(38-2)14-18(17)27-26-16-7-6-15(29(34)35)12-19(16)30(36)37/h6-7,12-14H,5,8-11H2,1-4H3,(H,25,31)

InChI Key

DQHAOOGYAZZHJJ-UHFFFAOYSA-N

Smiles

CCC(=O)Nc1c(cc(OC)c(c1)N(CCC(=O)OC)CCC(=O)OC)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C24H28N6O10/c1-5-22(31)25-17-13-20(28(10-8-23(32)39-3)11-9-24(33)40-4)21(38-2)14-18(17)27-26-16-7-6-15(29(34)35)12-19(16)30(36)37/h6-7,12-14H,5,8-11H2,1-4H3,(H,25,31)

Property Name	Value
Molecular Formula	C24H28N6O10
Molecular Weight	560.19
AlogP	4.86
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	208.66
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C24H28N6O10

Molecular Weight

560.19

AlogP

4.86

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

208.66

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	68992-00-7
NORMAN SUSDAT
PubChem	112227
ChemSpider	21167948.0

Resources

Reference

CAS NUMBER

68992-00-7

NORMAN SUSDAT

PubChem

112227

ChemSpider

21167948.0

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-[(2,4-DINITROPHENYL)AZO]-2-METHOXY-5-[(1-OXOPROPYL)AMINO]PHENYL]-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References