EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50228979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50228979


InChI Key	LSBFHEKUKJOTOI-UHFFFAOYSA-N
Smiles	O=C1c2ccccc2C(=O)c2cc3n[nH]nc3cc12
InChI	InChI=1S/C14H7N3O2/c18-13-7-3-1-2-4-8(7)14(19)10-6-12-11(5-9(10)13)15-17-16-12/h1-6H,(H,15,16,17)

InChI Key

LSBFHEKUKJOTOI-UHFFFAOYSA-N

Smiles

O=C1c2ccccc2C(=O)c2cc3n[nH]nc3cc12

InChI

InChI=1S/C14H7N3O2/c18-13-7-3-1-2-4-8(7)14(19)10-6-12-11(5-9(10)13)15-17-16-12/h1-6H,(H,15,16,17)

Property Name	Value
Molecular Formula	C14H7N3O2
Molecular Weight	249.05
AlogP	1.73
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	75.71
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H7N3O2

Molecular Weight

249.05

AlogP

1.73

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

75.71

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	78324-76-2
NORMAN SUSDAT
PubChem	25090816
ChemSpider	21163236.0

Resources

Reference

CAS NUMBER

78324-76-2

NORMAN SUSDAT

PubChem

25090816

ChemSpider

21163236.0

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

1H-ANTHRA(2,3-D)TRIAZOLE-5,10-DIONE

Structure

Physicochemical Descriptors

Cross References