EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8072459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8072459


InChI Key	VGJJSEWJLPZTRY-UHFFFAOYSA-N
Smiles	CCCCOCCN(CCOCCCC)c1cc(NC(=O)C)c(cc1)N=Nc1ncc(s1)[N+](=O)[O-]
InChI	InChI=1S/C23H34N6O5S/c1-4-6-12-33-14-10-28(11-15-34-13-7-5-2)19-8-9-20(21(16-19)25-18(3)30)26-27-23-24-17-22(35-23)29(31)32/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,25,30)/b27-26+

InChI Key

VGJJSEWJLPZTRY-UHFFFAOYSA-N

Smiles

CCCCOCCN(CCOCCCC)c1cc(NC(=O)C)c(cc1)N=Nc1ncc(s1)[N+](=O)[O-]

InChI

InChI=1S/C23H34N6O5S/c1-4-6-12-33-14-10-28(11-15-34-13-7-5-2)19-8-9-20(21(16-19)25-18(3)30)26-27-23-24-17-22(35-23)29(31)32/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,25,30)/b27-26+

Property Name	Value
Molecular Formula	C23H34N6O5S1
Molecular Weight	506.23
AlogP	6.51
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	135.04
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C23H34N6O5S1

Molecular Weight

506.23

AlogP

6.51

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

135.04

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	72010-87-8
NORMAN SUSDAT
PubChem	172945
ChemSpider	151033.0

Resources

Reference

CAS NUMBER

72010-87-8

NORMAN SUSDAT

PubChem

172945

ChemSpider

151033.0

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-BUTOXYETHYL)AMINO]-2-[(5-NITRO-2-THIAZOLYL)AZO]PHENYL]-

Structure

Physicochemical Descriptors

Cross References