EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	539M941Y9O
EPA CompTox	DTXSID2046250

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

539M941Y9O

EPA CompTox

DTXSID2046250


InChI Key	BUDBHJPMAKXMLD-UHFFFAOYSA-N
Smiles	CCOC(=O)c1c2cc(C)ccc2nc(c1)c1ccccc1
InChI	InChI=1S/C19H17NO2/c1-3-22-19(21)16-12-18(14-7-5-4-6-8-14)20-17-10-9-13(2)11-15(16)17/h4-12H,3H2,1-2H3

InChI Key

BUDBHJPMAKXMLD-UHFFFAOYSA-N

Smiles

CCOC(=O)c1c2cc(C)ccc2nc(c1)c1ccccc1

InChI

InChI=1S/C19H17NO2/c1-3-22-19(21)16-12-18(14-7-5-4-6-8-14)20-17-10-9-13(2)11-15(16)17/h4-12H,3H2,1-2H3

Property Name	Value
Molecular Formula	C19H17N1O2
Molecular Weight	291.13
AlogP	4.39
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	39.19
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H17N1O2

Molecular Weight

291.13

AlogP

4.39

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

39.19

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	485-34-7
NORMAN SUSDAT
FDA SRS	539M941Y9O
PubChem	68089
ChemSpider	61401.0

Resources

Reference

CAS NUMBER

485-34-7

NORMAN SUSDAT

FDA SRS

539M941Y9O

PubChem

68089

ChemSpider

61401.0

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

NEOCINCHOPHEN

Structure

Physicochemical Descriptors

Cross References