EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1TW30Y2766
EPA CompTox	DTXSID2040525

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1TW30Y2766

EPA CompTox

DTXSID2040525


InChI Key	ACPOUJIDANTYHO-UHFFFAOYSA-N
Smiles	O=c1c2c3c([nH]nc3c3ccccc13)ccc2
InChI	InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)

InChI Key

ACPOUJIDANTYHO-UHFFFAOYSA-N

Smiles

O=c1c2c3c([nH]nc3c3ccccc13)ccc2

InChI

InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)

Property Name	Value
Molecular Formula	C14H8N2O1
Molecular Weight	220.06
AlogP	2.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	45.75
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H8N2O1

Molecular Weight

220.06

AlogP

2.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

45.75

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	129-56-6
NORMAN SUSDAT
FDA SRS	1TW30Y2766
PubChem	8515
ChemSpider	5142.0

Resources

Reference

CAS NUMBER

129-56-6

NORMAN SUSDAT

FDA SRS

1TW30Y2766

PubChem

8515

ChemSpider

5142.0

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

SP600125

Structure

Physicochemical Descriptors

Cross References