EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70240097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70240097


InChI Key	BTDZVOVJIMUWLT-GHVJWSGMSA-N
Smiles	CCN(CCOC(=O)CC(=O)C)c1ccc(cc1)N=Nc1c2cc(ccc2ns1)[N+](=O)[O-]
InChI	InChI=1S/C21H21N5O5S/c1-3-25(10-11-31-20(28)12-14(2)27)16-6-4-15(5-7-16)22-23-21-18-13-17(26(29)30)8-9-19(18)24-32-21/h4-9,13H,3,10-12H2,1-2H3

InChI Key

BTDZVOVJIMUWLT-GHVJWSGMSA-N

Smiles

CCN(CCOC(=O)CC(=O)C)c1ccc(cc1)N=Nc1c2cc(ccc2ns1)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O5S/c1-3-25(10-11-31-20(28)12-14(2)27)16-6-4-15(5-7-16)22-23-21-18-13-17(26(29)30)8-9-19(18)24-32-21/h4-9,13H,3,10-12H2,1-2H3

Property Name	Value
Molecular Formula	C21H21N5O5S1
Molecular Weight	455.13
AlogP	4.97
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	127.36
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H21N5O5S1

Molecular Weight

455.13

AlogP

4.97

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

127.36

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	93981-75-0
NORMAN SUSDAT
ChemSpider	17334098.0

Resources

Reference

CAS NUMBER

93981-75-0

NORMAN SUSDAT

ChemSpider

17334098.0

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...

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Last update: Monday, 3 November 2025

2-(ETHYL(4-((5-NITRO-2,1-BENZISOTHIAZOL-3-YL)AZO)PHENYL)AMINO)ETHYL ACETOACETATE

Structure

Physicochemical Descriptors

Cross References