EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C7N63CR53Q
EPA CompTox	DTXSID10151991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C7N63CR53Q

EPA CompTox

DTXSID10151991


InChI Key	TUOWYJFPLMIKCX-UHFFFAOYSA-N
Smiles	CCOc1ccc2ccccc2c1N
InChI	InChI=1S/C12H13NO/c1-2-14-11-8-7-9-5-3-4-6-10(9)12(11)13/h3-8H,2,13H2,1H3

InChI Key

TUOWYJFPLMIKCX-UHFFFAOYSA-N

Smiles

CCOc1ccc2ccccc2c1N

InChI

InChI=1S/C12H13NO/c1-2-14-11-8-7-9-5-3-4-6-10(9)12(11)13/h3-8H,2,13H2,1H3

Property Name	Value
Molecular Formula	C12H13N1O1
Molecular Weight	187.1
AlogP	2.82
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.25
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H13N1O1

Molecular Weight

187.1

AlogP

2.82

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.25

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	118-30-9
NORMAN SUSDAT
FDA SRS	C7N63CR53Q
PubChem	67040
ChemSpider	60391.0

Resources

Reference

CAS NUMBER

118-30-9

NORMAN SUSDAT

FDA SRS

C7N63CR53Q

PubChem

67040

ChemSpider

60391.0

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-ETHOXYNAPHTHALEN-1-AMINE

Structure

Physicochemical Descriptors

Cross References