EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3A69OS195N
EPA CompTox	DTXSID1049223

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3A69OS195N

EPA CompTox

DTXSID1049223


InChI Key	CFRFHWQYWJMEJN-UHFFFAOYSA-N
Smiles	Nc1ccc2c(Cc3c2cccc3)c1
InChI	InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2

InChI Key

CFRFHWQYWJMEJN-UHFFFAOYSA-N

Smiles

Nc1ccc2c(Cc3c2cccc3)c1

InChI

InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2

Property Name	Value
Molecular Formula	C13H11N1
Molecular Weight	181.09
AlogP	2.84
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.02
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H11N1

Molecular Weight

181.09

AlogP

2.84

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.02

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	153-78-6
NORMAN SUSDAT
FDA SRS	3A69OS195N
PubChem	1539
ChemSpider	1484.0

Resources

Reference

CAS NUMBER

153-78-6

NORMAN SUSDAT

FDA SRS

3A69OS195N

PubChem

1539

ChemSpider

1484.0

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-AMINOFLUORENE

Structure

Physicochemical Descriptors

Cross References