EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9071470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9071470


InChI Key	FLCJGMFVUFLMTJ-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(ccc(c1)N(CCOC(=O)C)CCOC(=O)C)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C22H24N6O9/c1-14(29)23-21-12-17(26(8-10-36-15(2)30)9-11-37-16(3)31)4-6-19(21)24-25-20-7-5-18(27(32)33)13-22(20)28(34)35/h4-7,12-13H,8-11H2,1-3H3,(H,23,29)/b25-24+

InChI Key

FLCJGMFVUFLMTJ-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(ccc(c1)N(CCOC(=O)C)CCOC(=O)C)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H24N6O9/c1-14(29)23-21-12-17(26(8-10-36-15(2)30)9-11-37-16(3)31)4-6-19(21)24-25-20-7-5-18(27(32)33)13-22(20)28(34)35/h4-7,12-13H,8-11H2,1-3H3,(H,23,29)/b25-24+

Property Name	Value
Molecular Formula	C22H24N6O9
Molecular Weight	516.16
AlogP	4.46
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	199.43
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C22H24N6O9

Molecular Weight

516.16

AlogP

4.46

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

199.43

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	68391-47-9
NORMAN SUSDAT
PubChem	110112
ChemSpider	96121.0

Resources

Reference

CAS NUMBER

68391-47-9

NORMAN SUSDAT

PubChem

110112

ChemSpider

96121.0

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

ACETAMIDE, N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[(2,4-DINITROPHENYL)AZO]PHENYL]-

Structure

Physicochemical Descriptors

Cross References