EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5071880

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5071880


InChI Key	OOFQOIAJJICHQY-UHFFFAOYSA-N
Smiles	CCN(CCOC(=O)c1ccccc1)c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]
InChI	InChI=1S/C24H21N5O4S/c1-2-28(14-15-33-23(30)17-6-4-3-5-7-17)19-10-8-18(9-11-19)26-27-24-25-21-13-12-20(29(31)32)16-22(21)34-24/h3-13,16H,2,14-15H2,1H3/b27-26+

InChI Key

OOFQOIAJJICHQY-UHFFFAOYSA-N

Smiles

CCN(CCOC(=O)c1ccccc1)c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]

InChI

InChI=1S/C24H21N5O4S/c1-2-28(14-15-33-23(30)17-6-4-3-5-7-17)19-10-8-18(9-11-19)26-27-24-25-21-13-12-20(29(31)32)16-22(21)34-24/h3-13,16H,2,14-15H2,1H3/b27-26+

Property Name	Value
Molecular Formula	C24H21N5O4S1
Molecular Weight	475.13
AlogP	6.3
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	9.0
Polar Surface Area	110.29
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C24H21N5O4S1

Molecular Weight

475.13

AlogP

6.3

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

9.0

Polar Surface Area

110.29

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	68938-65-8
NORMAN SUSDAT
PubChem	111853
ChemSpider	100297.0

Resources

Reference

CAS NUMBER

68938-65-8

NORMAN SUSDAT

PubChem

111853

ChemSpider

100297.0

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

ETHANOL, 2-[ETHYL[4-[(6-NITRO-2-BENZOTHIAZOLYL)AZO]PHENYL]AMINO]-, BENZOATE (ESTER)

Structure

Physicochemical Descriptors

Cross References