EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0072728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0072728


InChI Key	ODIFKPQLBOSKKI-UHFFFAOYSA-N
Smiles	CCOC(=O)OCCN(CCOC(=O)OCC)c1cc(NC(=O)C)c(cc1OC)N=Nc1ncc(s1)[N+](=O)[O-]
InChI	InChI=1S/C22H28N6O10S/c1-5-35-21(30)37-9-7-27(8-10-38-22(31)36-6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-20-23-13-19(39-20)28(32)33/h11-13H,5-10H2,1-4H3,(H,24,29)/b26-25+

InChI Key

ODIFKPQLBOSKKI-UHFFFAOYSA-N

Smiles

CCOC(=O)OCCN(CCOC(=O)OCC)c1cc(NC(=O)C)c(cc1OC)N=Nc1ncc(s1)[N+](=O)[O-]

InChI

InChI=1S/C22H28N6O10S/c1-5-35-21(30)37-9-7-27(8-10-38-22(31)36-6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-20-23-13-19(39-20)28(32)33/h11-13H,5-10H2,1-4H3,(H,24,29)/b26-25+

Property Name	Value
Molecular Formula	C22H28N6O10S1
Molecular Weight	568.16
AlogP	5.24
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	196.87
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C22H28N6O10S1

Molecular Weight

568.16

AlogP

5.24

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

196.87

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	73275-65-7
NORMAN SUSDAT
PubChem	175427
ChemSpider	152863.0

Resources

Reference

CAS NUMBER

73275-65-7

NORMAN SUSDAT

PubChem

175427

ChemSpider

152863.0

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-[5-(ACETYLAMINO)-2-METHOXY-4-[(5-NITRO-2-THIAZOLYL)AZO]PHENYL]-9-OXO-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References