EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8258W48TBZ
EPA CompTox	DTXSID40152279

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8258W48TBZ

EPA CompTox

DTXSID40152279


InChI Key	JOAQINSXLLMRCV-UHFFFAOYSA-N
Smiles	Nc1nc2ncc(CNc3ccc(cc3)C(=O)O)nc2c(=O)[nH]1
InChI	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

InChI Key

JOAQINSXLLMRCV-UHFFFAOYSA-N

Smiles

Nc1nc2ncc(CNc3ccc(cc3)C(=O)O)nc2c(=O)[nH]1

InChI

InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)

Property Name	Value
Molecular Formula	C14H12N6O3
Molecular Weight	312.1
AlogP	0.85
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	147.87
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H12N6O3

Molecular Weight

312.1

AlogP

0.85

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

147.87

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	119-24-4
NORMAN SUSDAT
FDA SRS	8258W48TBZ
PubChem	95054
ChemSpider	85769.0

Resources

Reference

CAS NUMBER

119-24-4

NORMAN SUSDAT

FDA SRS

8258W48TBZ

PubChem

95054

ChemSpider

85769.0

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

PTEROIC ACID

Structure

Physicochemical Descriptors

Cross References