EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G00490L21H
EPA CompTox	DTXSID8045149

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G00490L21H

EPA CompTox

DTXSID8045149


InChI Key	RATZLMXRALDSJW-UHFFFAOYSA-N
Smiles	CCC1(Cc2ccccc2O1)C3=NCCN3
InChI	InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)

InChI Key

RATZLMXRALDSJW-UHFFFAOYSA-N

Smiles

CCC1(Cc2ccccc2O1)C3=NCCN3

InChI

InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H16N2O1
Molecular Weight	216.13
AlogP	1.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	33.62
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H16N2O1

Molecular Weight

216.13

AlogP

1.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

33.62

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	89197-32-0
NORMAN SUSDAT
FDA SRS	G00490L21H

Resources

Reference

CAS NUMBER

89197-32-0

NORMAN SUSDAT

FDA SRS

G00490L21H

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

EFAROXAN

Structure

Physicochemical Descriptors

Cross References