EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K29KWU39J0
EPA CompTox	DTXSID60218982

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K29KWU39J0

EPA CompTox

DTXSID60218982


InChI Key	HRZQMMXCASMDBP-UHFFFAOYSA-N
Smiles	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC
InChI	InChI=1S/C14H18N4O2S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

InChI Key

HRZQMMXCASMDBP-UHFFFAOYSA-N

Smiles

COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC

InChI

InChI=1S/C14H18N4O2S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

Property Name	Value
Molecular Formula	C14H18N4O2S1
Molecular Weight	306.12
AlogP	1.63
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	97.74
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H18N4O2S1

Molecular Weight

306.12

AlogP

1.63

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

97.74

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	68902-57-8
NORMAN SUSDAT
FDA SRS	K29KWU39J0

Resources

Reference

CAS NUMBER

68902-57-8

NORMAN SUSDAT

FDA SRS

K29KWU39J0

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

METIOPRIM

Structure

Physicochemical Descriptors

Cross References