EcoDrugPlus


Synonyms	Acephylline Caffeine carboxylic acid Doxophylline metabolite m2 NSC-52996
Status
Molecule Category	Free-form
UNII	M494UE2YEP
EPA CompTox	DTXSID6057796


InChI Key	HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Smiles	Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChI	InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

Property Name	Value
Molecular Formula	C9H10N4O4
Molecular Weight	238.2
AlogP	-1.48
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	99.12
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	17.0

Resources	Reference
ChEBI	94615
ChEMBL	CHEMBL70246
DrugBank	DB13573
DrugCentral	49
FDA SRS	M494UE2YEP
PubChem	69550
SureChEMBL	SCHEMBL308514
ZINC	ZINC000000057633

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

ACEFYLLINE

Structure

Physicochemical Descriptors

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