EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	42VPJ2980S
EPA CompTox	DTXSID4021210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

42VPJ2980S

EPA CompTox

DTXSID4021210


InChI Key	JTIGKVIOEQASGT-UHFFFAOYSA-N
Smiles	CC(C)n1c(=O)nc(c2ccccc2)c2c1cc(C)cc2
InChI	InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3

InChI Key

JTIGKVIOEQASGT-UHFFFAOYSA-N

Smiles

CC(C)n1c(=O)nc(c2ccccc2)c2c1cc(C)cc2

InChI

InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3

Property Name	Value
Molecular Formula	C18H18N2O1
Molecular Weight	278.14
AlogP	3.95
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	34.89
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H18N2O1

Molecular Weight

278.14

AlogP

3.95

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

34.89

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	22760-18-5
NORMAN SUSDAT
FDA SRS	42VPJ2980S
PubChem	31508
ChemSpider	29222.0

Resources

Reference

CAS NUMBER

22760-18-5

NORMAN SUSDAT

FDA SRS

42VPJ2980S

PubChem

31508

ChemSpider

29222.0

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

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Structure

Physicochemical Descriptors

Cross References