EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7069867

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7069867


InChI Key	BBCMFXGIGGXVPH-UHFFFAOYSA-N
Smiles	CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)C
InChI	InChI=1S/C20H21N5O6S/c1-15(26)31-13-12-24(11-3-10-21)17-6-4-16(5-7-17)22-23-19-9-8-18(25(27)28)14-20(19)32(2,29)30/h4-9,14H,3,11-13H2,1-2H3/b23-22+

InChI Key

BBCMFXGIGGXVPH-UHFFFAOYSA-N

Smiles

CC(=O)OCCN(CCC#N)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])S(=O)(=O)C

InChI

InChI=1S/C20H21N5O6S/c1-15(26)31-13-12-24(11-3-10-21)17-6-4-16(5-7-17)22-23-19-9-8-18(25(27)28)14-20(19)32(2,29)30/h4-9,14H,3,11-13H2,1-2H3/b23-22+

Property Name	Value
Molecular Formula	C20H21N5O6S1
Molecular Weight	459.12
AlogP	3.7
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	155.33
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H21N5O6S1

Molecular Weight

459.12

AlogP

3.7

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

155.33

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	63467-08-3
NORMAN SUSDAT
PubChem	113249
ChemSpider	101496.0

Resources

Reference

CAS NUMBER

63467-08-3

NORMAN SUSDAT

PubChem

113249

ChemSpider

101496.0

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

PROPANENITRILE, 3-[[2-(ACETYLOXY)ETHYL][4-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]PHENYL]AMINO]-

Structure

Physicochemical Descriptors

Cross References