EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V3M4D317W8
EPA CompTox	DTXSID0046062

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V3M4D317W8

EPA CompTox

DTXSID0046062


InChI Key	QXDAEKSDNVPFJG-UHFFFAOYSA-N
Smiles	CCOc1ccc(NC(C)=Nc2ccc(OCC)cc2)cc1
InChI	InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20)

InChI Key

QXDAEKSDNVPFJG-UHFFFAOYSA-N

Smiles

CCOc1ccc(NC(C)=Nc2ccc(OCC)cc2)cc1

InChI

InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20)

Property Name	Value
Molecular Formula	C18H22N2O2
Molecular Weight	298.17
AlogP	4.65
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	42.85
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H22N2O2

Molecular Weight

298.17

AlogP

4.65

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

42.85

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	101-93-9
NORMAN SUSDAT
FDA SRS	V3M4D317W8
PubChem	7588
ChemSpider	7307.0

Resources

Reference

CAS NUMBER

101-93-9

NORMAN SUSDAT

FDA SRS

V3M4D317W8

PubChem

7588

ChemSpider

7307.0

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

PHENACAINE

Structure

Physicochemical Descriptors

Cross References