EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	28A91R606X
EPA CompTox	DTXSID50222578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

28A91R606X

EPA CompTox

DTXSID50222578


InChI Key	BQQSZHHKGPOXLN-UHFFFAOYSA-N
Smiles	COC1=CC=CC(=C1)C2(CCCCC2)N3CCCCC3
InChI	InChI=1S/C18H27NO/c1-20-17-10-8-9-16(15-17)18(11-4-2-5-12-18)19-13-6-3-7-14-19/h8-10,15H,2-7,11-14H2,1H3

InChI Key

BQQSZHHKGPOXLN-UHFFFAOYSA-N

Smiles

COC1=CC=CC(=C1)C2(CCCCC2)N3CCCCC3

InChI

InChI=1S/C18H27NO/c1-20-17-10-8-9-16(15-17)18(11-4-2-5-12-18)19-13-6-3-7-14-19/h8-10,15H,2-7,11-14H2,1H3

Property Name	Value
Molecular Formula	C18H27N1O1
Molecular Weight	273.21
AlogP	4.34
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	12.47
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H27N1O1

Molecular Weight

273.21

AlogP

4.34

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

12.47

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	72242-03-6
NORMAN SUSDAT
FDA SRS	28A91R606X
PubChem	11778080
ChemSpider	9952762.0

Resources

Reference

CAS NUMBER

72242-03-6

NORMAN SUSDAT

FDA SRS

28A91R606X

PubChem

11778080

ChemSpider

9952762.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-MEO-PCP

Structure

Physicochemical Descriptors

Cross References