EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7H368W3AYC
EPA CompTox	DTXSID10947639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7H368W3AYC

EPA CompTox

DTXSID10947639


InChI Key	MSYUMPGNGDNTIQ-UHFFFAOYSA-N
Smiles	CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc12
InChI	InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3

InChI Key

MSYUMPGNGDNTIQ-UHFFFAOYSA-N

Smiles

CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc12

InChI

InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3

Property Name	Value
Molecular Formula	C24H33N3O2S1
Molecular Weight	427.23
AlogP	3.55
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	39.18
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H33N3O2S1

Molecular Weight

427.23

AlogP

3.55

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

39.18

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	2470-73-7
NORMAN SUSDAT
FDA SRS	7H368W3AYC
PubChem	17182
ChemSpider	16265.0

Resources

Reference

CAS NUMBER

2470-73-7

NORMAN SUSDAT

FDA SRS

7H368W3AYC

PubChem

17182

ChemSpider

16265.0

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

DIXYRAZINE

Structure

Physicochemical Descriptors

Cross References