EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TBT296U68M
EPA CompTox	DTXSID0040549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TBT296U68M

EPA CompTox

DTXSID0040549


InChI Key	APIXJSLKIYYUKG-UHFFFAOYSA-N
Smiles	CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
InChI	InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

InChI Key

APIXJSLKIYYUKG-UHFFFAOYSA-N

Smiles

CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O

InChI

InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H14N4O2
Molecular Weight	222.11
AlogP	0.08
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	72.68
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H14N4O2

Molecular Weight

222.11

AlogP

0.08

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

72.68

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	28822-58-4
NORMAN SUSDAT
FDA SRS	TBT296U68M
PubChem	3758
ChemSpider	3627.0

Resources

Reference

CAS NUMBER

28822-58-4

NORMAN SUSDAT

FDA SRS

TBT296U68M

PubChem

3758

ChemSpider

3627.0

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

ISOBUTYLMETHYLXANTHINE

Structure

Physicochemical Descriptors

Cross References