EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S2ZO5W8F16
EPA CompTox	DTXSID6041341

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S2ZO5W8F16

EPA CompTox

DTXSID6041341


InChI Key	FBMDQVBGIYSDTI-UHFFFAOYSA-N
Smiles	COCCCNc1nc(NCCCOC)nc(SC)n1
InChI	InChI=1S/C12H23N5O2S/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)

InChI Key

FBMDQVBGIYSDTI-UHFFFAOYSA-N

Smiles

COCCCNc1nc(NCCCOC)nc(SC)n1

InChI

InChI=1S/C12H23N5O2S/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)

Property Name	Value
Molecular Formula	C12H23N5O2S1
Molecular Weight	301.16
AlogP	0.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	87.65
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H23N5O2S1

Molecular Weight

301.16

AlogP

0.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

87.65

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	845-52-3
NORMAN SUSDAT
FDA SRS	S2ZO5W8F16

Resources

Reference

CAS NUMBER

845-52-3

NORMAN SUSDAT

FDA SRS

S2ZO5W8F16

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-BIS((3-METHOXYPROPYL)AMINO)-6-(METHYLTHIO)-S-TRIAZINE

Structure

Physicochemical Descriptors

Cross References