EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0069549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0069549


InChI Key	DAQNKASEYOLCCH-UHFFFAOYSA-N
Smiles	O=S(=O)(OCC)OCC.N(=NC1=CC=C(C=C1)N(C)CC=2C=CC=CC2)C3=NC=NN3C
InChI	InChI=1/C17H18N6.C4H10O4S/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)20-21-17-18-13-19-23(17)2;1-3-7-9(5,6)8-4-2/h3-11,13H,12H2,1-2H3;3-4H2,1-2H3

InChI Key

DAQNKASEYOLCCH-UHFFFAOYSA-N

Smiles

O=S(=O)(OCC)OCC.N(=NC1=CC=C(C=C1)N(C)CC=2C=CC=CC2)C3=NC=NN3C

InChI

InChI=1/C17H18N6.C4H10O4S/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)20-21-17-18-13-19-23(17)2;1-3-7-9(5,6)8-4-2/h3-11,13H,12H2,1-2H3;3-4H2,1-2H3

Property Name	Value
Molecular Formula	C17H18N6
Molecular Weight	460.19
AlogP	4.17
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	9.0
Polar Surface Area	111.27
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C17H18N6

Molecular Weight

460.19

AlogP

4.17

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

9.0

Polar Surface Area

111.27

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	62163-53-5
NORMAN SUSDAT
PubChem	162969

Resources

Reference

CAS NUMBER

62163-53-5

NORMAN SUSDAT

PubChem

162969

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

DIETHYL SULPHATE, COMPOUND WITH N-METHYL-N-[4-[(1-METHYL-1H-1,2,4-TRIAZOL-5-YL)AZO]PHENYL]BENZYLAMINE (1:1)

Structure

Physicochemical Descriptors

Cross References