EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90450611

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90450611


InChI Key	HHVUFQYJOSFTEH-UHFFFAOYSA-N
Smiles	C1CCC(CC1)OC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3
InChI	InChI=1S/C19H21NO2/c21-19(22-18-12-5-2-6-13-18)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2,(H,20,21)

InChI Key

HHVUFQYJOSFTEH-UHFFFAOYSA-N

Smiles

C1CCC(CC1)OC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3

InChI

InChI=1S/C19H21NO2/c21-19(22-18-12-5-2-6-13-18)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2,(H,20,21)

Property Name	Value
Molecular Formula	C19H21N1O2
Molecular Weight	295.16
AlogP	5.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	41.82
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H21N1O2

Molecular Weight

295.16

AlogP

5.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

41.82

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	565460-15-3
NORMAN SUSDAT
PubChem	10979337
ChemSpider	8284080.0

Resources

Reference

CAS NUMBER

565460-15-3

NORMAN SUSDAT

PubChem

10979337

ChemSpider

8284080.0

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

URB602

Structure

Physicochemical Descriptors

Cross References