EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5072729

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5072729


InChI Key	PXARMKRMYSIPIY-UHFFFAOYSA-N
Smiles	CCOC(=O)OCCN(CCOC(=O)OCC)c1ccc(N=Nc2ncc(s2)[N+](=O)[O-])c(NC(=O)C)c1
InChI	InChI=1S/C21H26N6O9S/c1-4-33-20(29)35-10-8-26(9-11-36-21(30)34-5-2)15-6-7-16(17(12-15)23-14(3)28)24-25-19-22-13-18(37-19)27(31)32/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,23,28)

InChI Key

PXARMKRMYSIPIY-UHFFFAOYSA-N

Smiles

CCOC(=O)OCCN(CCOC(=O)OCC)c1ccc(N=Nc2ncc(s2)[N+](=O)[O-])c(NC(=O)C)c1

InChI

InChI=1S/C21H26N6O9S/c1-4-33-20(29)35-10-8-26(9-11-36-21(30)34-5-2)15-6-7-16(17(12-15)23-14(3)28)24-25-19-22-13-18(37-19)27(31)32/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,23,28)

Property Name	Value
Molecular Formula	C21H26N6O9S1
Molecular Weight	538.15
AlogP	5.23
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	187.64
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C21H26N6O9S1

Molecular Weight

538.15

AlogP

5.23

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

187.64

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	73275-66-8
NORMAN SUSDAT
PubChem	175428
ChemSpider	152864.0

Resources

Reference

CAS NUMBER

73275-66-8

NORMAN SUSDAT

PubChem

175428

ChemSpider

152864.0

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

2,8,10-TRIOXA-5-AZADODECANOIC ACID, 5-[3-(ACETYLAMINO)-4-[(5-NITRO-2-THIAZOLYL)AZO]PHENYL]-9-OXO-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References