EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2G01J4LZ8Y
EPA CompTox	DTXSID30241626

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2G01J4LZ8Y

EPA CompTox

DTXSID30241626


InChI Key	QABAUCFGPWONOG-UHFFFAOYSA-N
Smiles	Nc1nc(=O)c2c([nH]1)ncc(n2)C(=O)O
InChI	InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

InChI Key

QABAUCFGPWONOG-UHFFFAOYSA-N

Smiles

Nc1nc(=O)c2c([nH]1)ncc(n2)C(=O)O

InChI

InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)

Property Name	Value
Molecular Formula	C7H5N5O3
Molecular Weight	207.04
AlogP	-0.76
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	135.84
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H5N5O3

Molecular Weight

207.04

AlogP

-0.76

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

135.84

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	948-60-7
NORMAN SUSDAT
FDA SRS	2G01J4LZ8Y
PubChem	70361
ChemSpider	63542.0

Resources

Reference

CAS NUMBER

948-60-7

NORMAN SUSDAT

FDA SRS

2G01J4LZ8Y

PubChem

70361

ChemSpider

63542.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-AMINO-1,4-DIHYDRO-4-OXOPTERIDINE-6-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References