EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8066050

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8066050


InChI Key	JNVFJTYCXXHXEF-UHFFFAOYSA-N
Smiles	COc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)Cc1ccccc1
InChI	InChI=1S/C26H26N6O8/c1-17(33)27-22-14-25(30(11-12-40-18(2)34)16-19-7-5-4-6-8-19)26(39-3)15-23(22)29-28-21-10-9-20(31(35)36)13-24(21)32(37)38/h4-10,13-15H,11-12,16H2,1-3H3,(H,27,33)/b29-28+

InChI Key

JNVFJTYCXXHXEF-UHFFFAOYSA-N

Smiles

COc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)Cc1ccccc1

InChI

InChI=1S/C26H26N6O8/c1-17(33)27-22-14-25(30(11-12-40-18(2)34)16-19-7-5-4-6-8-19)26(39-3)15-23(22)29-28-21-10-9-20(31(35)36)13-24(21)32(37)38/h4-10,13-15H,11-12,16H2,1-3H3,(H,27,33)/b29-28+

Property Name	Value
Molecular Formula	C26H26N6O8
Molecular Weight	550.18
AlogP	6.1
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	182.36
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C26H26N6O8

Molecular Weight

550.18

AlogP

6.1

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

182.36

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	16421-41-3
NORMAN SUSDAT
PubChem	85409
ChemSpider	77030.0

Resources

Reference

CAS NUMBER

16421-41-3

NORMAN SUSDAT

PubChem

85409

ChemSpider

77030.0

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-[[2-(ACETYLOXY)ETHYL](PHENYLMETHYL)AMINO]-2-[(2,4-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-

Structure

Physicochemical Descriptors

Cross References