EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	07CJN646IN
EPA CompTox	DTXSID10866154

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

07CJN646IN

EPA CompTox

DTXSID10866154


InChI Key	KUHVZVZAYMLXGA-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(OCC(O)CNC(C)C)N1C=3C=CC=CC3
InChI	InChI=1/C20H24N2O3/c1-14(2)21-12-16(23)13-25-20-18-11-7-6-10-17(18)19(24)22(20)15-8-4-3-5-9-15/h3-11,14,16,20-21,23H,12-13H2,1-2H3

InChI Key

KUHVZVZAYMLXGA-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(OCC(O)CNC(C)C)N1C=3C=CC=CC3

InChI

InChI=1/C20H24N2O3/c1-14(2)21-12-16(23)13-25-20-18-11-7-6-10-17(18)19(24)22(20)15-8-4-3-5-9-15/h3-11,14,16,20-21,23H,12-13H2,1-2H3

Property Name	Value
Molecular Formula	C20H24N2O3
Molecular Weight	340.18
AlogP	2.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	61.8
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H24N2O3

Molecular Weight

340.18

AlogP

2.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

61.8

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	70096-13-8
NORMAN SUSDAT
FDA SRS	07CJN646IN
PubChem	50972

Resources

Reference

CAS NUMBER

70096-13-8

NORMAN SUSDAT

FDA SRS

07CJN646IN

PubChem

50972

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, 23^rd March 2026

NOFECAINIDE

Structure

Physicochemical Descriptors

Cross References