EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X88Z903YTF
EPA CompTox	DTXSID40197660

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X88Z903YTF

EPA CompTox

DTXSID40197660


InChI Key	VXCONGLPCAPYEU-UHFFFAOYSA-N
Smiles	Cc1c(CCO)sc(=O)n1Cc1c(N)nc(C)nc1
InChI	InChI=1S/C12H16N4O2S/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)

InChI Key

VXCONGLPCAPYEU-UHFFFAOYSA-N

Smiles

Cc1c(CCO)sc(=O)n1Cc1c(N)nc(C)nc1

InChI

InChI=1S/C12H16N4O2S/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)

Property Name	Value
Molecular Formula	C12H16N4O2S1
Molecular Weight	280.1
AlogP	0.31
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	94.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H16N4O2S1

Molecular Weight

280.1

AlogP

0.31

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

94.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	490-82-4
NORMAN SUSDAT
FDA SRS	X88Z903YTF
PubChem	120267
ChemSpider	107366.0

Resources

Reference

CAS NUMBER

490-82-4

NORMAN SUSDAT

FDA SRS

X88Z903YTF

PubChem

120267

ChemSpider

107366.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THIAMINE THIAZOLONE

Structure

Physicochemical Descriptors

Cross References