EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B88HVM1NMZ
EPA CompTox	DTXSID40215232

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B88HVM1NMZ

EPA CompTox

DTXSID40215232


InChI Key	WKASGTGXOGALBG-UHFFFAOYSA-N
Smiles	Cn1cnc2n(C)c(=O)n(CCCC(O)=O)c(=O)c12
InChI	InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)

InChI Key

WKASGTGXOGALBG-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)

Property Name	Value
Molecular Formula	C11H14N4O4
Molecular Weight	266.1
AlogP	-0.7
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	99.12
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H14N4O4

Molecular Weight

266.1

AlogP

-0.7

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

99.12

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	6493-07-8
NORMAN SUSDAT
FDA SRS	B88HVM1NMZ
PubChem	151419
ChemSpider	133451.0

Resources

Reference

CAS NUMBER

6493-07-8

NORMAN SUSDAT

FDA SRS

B88HVM1NMZ

PubChem

151419

ChemSpider

133451.0

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-(3'-CARBOXYPROPYL)-3,7-DIMETHYLXANTHINE

Structure

Physicochemical Descriptors

Cross References