EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20932778

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20932778


InChI Key	VZBIEBUSGOHPRM-UHFFFAOYSA-N
Smiles	OC(CCN1CCCCC1)(C1C2C3CC1CC23)c1ccccc1
InChI	InChI=1S/C21H29NO/c23-21(16-7-3-1-4-8-16,9-12-22-10-5-2-6-11-22)20-15-13-17-18(14-15)19(17)20/h1,3-4,7-8,15,17-20,23H,2,5-6,9-14H2

InChI Key

VZBIEBUSGOHPRM-UHFFFAOYSA-N

Smiles

OC(CCN1CCCCC1)(C1C2C3CC1CC23)c1ccccc1

InChI

InChI=1S/C21H29NO/c23-21(16-7-3-1-4-8-16,9-12-22-10-5-2-6-11-22)20-15-13-17-18(14-15)19(17)20/h1,3-4,7-8,15,17-20,23H,2,5-6,9-14H2

Property Name	Value
Molecular Formula	C21H29N1O1
Molecular Weight	311.22
AlogP	3.65
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	23.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H29N1O1

Molecular Weight

311.22

AlogP

3.65

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

23.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	14617-19-7
NORMAN SUSDAT
PubChem	161078
ChemSpider	141507.0

Resources

Reference

CAS NUMBER

14617-19-7

NORMAN SUSDAT

PubChem

161078

ChemSpider

141507.0

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

1-PHENYL-3-(PIPERIDIN-1-YL)-1-(TRICYCLO[2.2.1.0~2,6~]HEPTAN-3-YL)PROPAN-1-OL--HYDROGEN CHLORIDE (1/1)

Structure

Physicochemical Descriptors

Cross References