EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	KNMMFJAVSJCXHY-UHFFFAOYSA-M
Smiles	N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2C)N(CC)CC[N+](C)(C)C)[N+](=O)[O-].O=S(=O)([O-])OC
InChI	InChI=1/C21H27N6O2.CH4O4S/c1-6-25(11-12-27(3,4)5)18-7-9-20(16(2)13-18)23-24-21-10-8-19(26(28)29)14-17(21)15-22;1-5-6(2,3)4/h7-10,13-14H,6,11-12H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

InChI Key

KNMMFJAVSJCXHY-UHFFFAOYSA-M

Smiles

N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2C)N(CC)CC[N+](C)(C)C)[N+](=O)[O-].O=S(=O)([O-])OC

InChI

InChI=1/C21H27N6O2.CH4O4S/c1-6-25(11-12-27(3,4)5)18-7-9-20(16(2)13-18)23-24-21-10-8-19(26(28)29)14-17(21)15-22;1-5-6(2,3)4/h7-10,13-14H,6,11-12H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

Property Name	Value
Molecular Formula	C21H28N6O2
Molecular Weight	506.19
AlogP	3.82
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	9.0
Polar Surface Area	161.32
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C21H28N6O2

Molecular Weight

506.19

AlogP

3.82

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

9.0

Polar Surface Area

161.32

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	83968-94-9
NORMAN SUSDAT
PubChem	21149592

Resources

Reference

CAS NUMBER

83968-94-9

NORMAN SUSDAT

PubChem

21149592

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-[[4-[(2-CYANO-4-NITROPHENYL)AZO]-3-METHYLPHENYL]ETHYLAMINO]ETHYL]TRIMETHYLAMMONIUM METHYL SULPHATE

Structure

Physicochemical Descriptors

Cross References