THEOBROMINE


Synonyms	Diurobromine FEMA NO. 3591 NSC-5039 SC-15090 Santheose Theobromine Theobromine(20%) Theobrominum Theosalvose Xantheose
Status
Molecule Category	Free-form
ATC	C03BD01 R03DA07
UNII	OBD445WZ5P
EPA CompTox	DTXSID9026132


InChI Key	YAPQBXQYLJRXSA-UHFFFAOYSA-N
Smiles	Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

Property Name	Value
Molecular Formula	C7H8N4O2
Molecular Weight	180.17
AlogP	-1.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Polar Surface Area	72.68
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	13.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	3.88-39.37
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor	-	-	-	-	40-40
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	93.41-101.26

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	93.41-101.26
Electrophorus electricus	-	-	-	-	39.37
Equus caballus	-	-	-	-	3.88
Rattus norvegicus	-	-	-	-	40-40

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Countries
Croatia
Hungary
Romania

Resources	Reference
ChEBI	28946
ChEMBL	CHEMBL1114
DrugBank	DB01412
DrugCentral	2618
FDA SRS	OBD445WZ5P
Human Metabolome Database	HMDB0002825
KEGG	C07480
PDB	37T
PharmGKB	PA451646
PubChem	5429
SureChEMBL	SCHEMBL3184
ZINC	ZINC000000002151

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

THEOBROMINE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Environmental Exposure

Cross References