EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	51X3IK0GBZ
EPA CompTox	DTXSID60225196

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

51X3IK0GBZ

EPA CompTox

DTXSID60225196


InChI Key	RDBLNMQDEWOUIB-UHFFFAOYSA-N
Smiles	Cc1cc2c(oc(n2)c2ccccc2)cc1
InChI	InChI=1S/C14H11NO/c1-10-7-8-13-12(9-10)15-14(16-13)11-5-3-2-4-6-11/h2-9H,1H3

InChI Key

RDBLNMQDEWOUIB-UHFFFAOYSA-N

Smiles

Cc1cc2c(oc(n2)c2ccccc2)cc1

InChI

InChI=1S/C14H11NO/c1-10-7-8-13-12(9-10)15-14(16-13)11-5-3-2-4-6-11/h2-9H,1H3

Property Name	Value
Molecular Formula	C14H11N1O1
Molecular Weight	209.08
AlogP	3.8
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.03
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H11N1O1

Molecular Weight

209.08

AlogP

3.8

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.03

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	7420-86-2
NORMAN SUSDAT
FDA SRS	51X3IK0GBZ
PubChem	81919
ChemSpider	73926.0

Resources

Reference

CAS NUMBER

7420-86-2

NORMAN SUSDAT

FDA SRS

51X3IK0GBZ

PubChem

81919

ChemSpider

73926.0

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

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Structure

Physicochemical Descriptors

Cross References