EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	146D7G2I94

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

146D7G2I94


InChI Key	JFKIAPMUYQUVHX-UHFFFAOYSA-N
Smiles	O=C1CCN=C2CC(CN12)c3ccccc3
InChI	InChI=1S/C13H14N2O/c16-13-6-7-14-12-8-11(9-15(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2

InChI Key

JFKIAPMUYQUVHX-UHFFFAOYSA-N

Smiles

O=C1CCN=C2CC(CN12)c3ccccc3

InChI

InChI=1S/C13H14N2O/c16-13-6-7-14-12-8-11(9-15(12)13)10-4-2-1-3-5-10/h1-5,11H,6-9H2

Property Name	Value
Molecular Formula	C13H14N2O1
Molecular Weight	214.11
AlogP	1.8
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	32.67
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H14N2O1

Molecular Weight

214.11

AlogP

1.8

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

32.67

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	76696-97-4
NORMAN SUSDAT
FDA SRS	146D7G2I94

Resources

Reference

CAS NUMBER

76696-97-4

NORMAN SUSDAT

FDA SRS

146D7G2I94

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...

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Last update: Monday, 3 November 2025

ROFELODINE

Structure

Physicochemical Descriptors

Cross References