EcoDrugPlus


Synonyms	Cafcit Caffeine citrate Caffeine mixture with citric acid Caffeine, citrated Citrated caffeine Peyona
Status
Molecule Category	Salt-form
UNII	U26EO4675Q
EPA CompTox	DTXSID5046938

Synonyms

Cafcit

Caffeine citrate

Caffeine mixture with citric acid

Caffeine, citrated

Citrated caffeine

Peyona

Status

Molecule Category

Salt-form

UNII

U26EO4675Q

EPA CompTox

DTXSID5046938


InChI Key	RCQXSQPPHJPGOF-UHFFFAOYSA-N
Smiles	Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI	InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

RCQXSQPPHJPGOF-UHFFFAOYSA-N

Smiles

Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)(CC(=O)O)C(=O)O

InChI

InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C14H18N4O9
Molecular Weight	386.32
AlogP	-1.03
Hydrogen Bond Acceptor	6.0
Polar Surface Area	61.82
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C14H18N4O9

Molecular Weight

386.32

AlogP

-1.03

Hydrogen Bond Acceptor

6.0

Polar Surface Area

61.82

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

14.0

Mechanism of Action	Action	Reference
Adenosine receptor antagonist	ANTAGONIST	FDA PubMed Wikipedia

Mechanism of Action

Action

Reference

Adenosine receptor antagonist

ANTAGONIST

FDA PubMed Wikipedia

Resources	Reference
ChEMBL	CHEMBL1200569
FDA SRS	U26EO4675Q
SureChEMBL	SCHEMBL452067

Resources

Reference

ChEMBL

CHEMBL1200569

FDA SRS

U26EO4675Q

SureChEMBL

SCHEMBL452067

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

CAFFEINE, CITRATED

Structure

Physicochemical Descriptors

Pharmacology

Cross References