EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70432031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70432031


InChI Key	URXUAYQZIDJXGT-UHFFFAOYSA-N
Smiles	COc1ccc(cc1OC1CCCC1)C1(CCC(=O)CC1)C#N
InChI	InChI=1S/C19H23NO3/c1-22-17-7-6-14(12-18(17)23-16-4-2-3-5-16)19(13-20)10-8-15(21)9-11-19/h6-7,12,16H,2-5,8-11H2,1H3

InChI Key

URXUAYQZIDJXGT-UHFFFAOYSA-N

Smiles

COc1ccc(cc1OC1CCCC1)C1(CCC(=O)CC1)C#N

InChI

InChI=1S/C19H23NO3/c1-22-17-7-6-14(12-18(17)23-16-4-2-3-5-16)19(13-20)10-8-15(21)9-11-19/h6-7,12,16H,2-5,8-11H2,1H3

Property Name	Value
Molecular Formula	C19H23N1O3
Molecular Weight	313.17
AlogP	3.92
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	59.32
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H23N1O3

Molecular Weight

313.17

AlogP

3.92

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

59.32

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	152630-47-2
NORMAN SUSDAT
PubChem	9861604
ChemSpider	8037300.0

Resources

Reference

CAS NUMBER

152630-47-2

NORMAN SUSDAT

PubChem

9861604

ChemSpider

8037300.0

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...

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Last update: Monday, 3 November 2025

1-[3-(CYCLOPENTYL-OXY)-4-METHOXY-PHENYL]-4-OXOCYCLOHEXANE CARBONITRILE

Structure

Physicochemical Descriptors

Cross References