EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O96A21QV23
EPA CompTox	DTXSID50192262

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O96A21QV23

EPA CompTox

DTXSID50192262


InChI Key	JDMFPLGXRUJOTC-UHFFFAOYSA-N
Smiles	Cn1cnc2n(C)c(=O)n(CCCCC(O)=O)c(=O)c12
InChI	InChI=1S/C12H16N4O4/c1-14-7-13-10-9(14)11(19)16(12(20)15(10)2)6-4-3-5-8(17)18/h7H,3-6H2,1-2H3,(H,17,18)

InChI Key

JDMFPLGXRUJOTC-UHFFFAOYSA-N

Smiles

Cn1cnc2n(C)c(=O)n(CCCCC(O)=O)c(=O)c12

InChI

InChI=1S/C12H16N4O4/c1-14-7-13-10-9(14)11(19)16(12(20)15(10)2)6-4-3-5-8(17)18/h7H,3-6H2,1-2H3,(H,17,18)

Property Name	Value
Molecular Formula	C12H16N4O4
Molecular Weight	280.12
AlogP	-0.31
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	99.12
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H16N4O4

Molecular Weight

280.12

AlogP

-0.31

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

99.12

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	38975-44-9
NORMAN SUSDAT
FDA SRS	O96A21QV23
PubChem	3082496
ChemSpider	2339921.0

Resources

Reference

CAS NUMBER

38975-44-9

NORMAN SUSDAT

FDA SRS

O96A21QV23

PubChem

3082496

ChemSpider

2339921.0

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...

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Last update: Monday, 3 November 2025

1-(4'-CARBOXYBUTYL)-3,7-DIMETHYLXANTHINE

Structure

Physicochemical Descriptors

Cross References