EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	QYH21J350Z
EPA CompTox	DTXSID10959111

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

QYH21J350Z

EPA CompTox

DTXSID10959111


InChI Key	PISKUTGWQHZKIK-UHFFFAOYSA-N
Smiles	Cl.OC(C=1C=CC=CC1)(CC[N+]2(C)CCCC2)C3CCCCC3
InChI	InChI=1/C20H32NO.ClH/c1-21(15-8-9-16-21)17-14-20(22,18-10-4-2-5-11-18)19-12-6-3-7-13-19;/h2,4-5,10-11,19,22H,3,6-9,12-17H2,1H3;1H/q+1;

InChI Key

PISKUTGWQHZKIK-UHFFFAOYSA-N

Smiles

Cl.OC(C=1C=CC=CC1)(CC[N+]2(C)CCCC2)C3CCCCC3

InChI

InChI=1/C20H32NO.ClH/c1-21(15-8-9-16-21)17-14-20(22,18-10-4-2-5-11-18)19-12-6-3-7-13-19;/h2,4-5,10-11,19,22H,3,6-9,12-17H2,1H3;1H/q+1;

Property Name	Value
Molecular Formula	C20H32NO
Molecular Weight	338.22
AlogP	4.51
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	20.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H32NO

Molecular Weight

338.22

AlogP

4.51

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

20.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	3818-88-0
NORMAN SUSDAT
FDA SRS	QYH21J350Z
PubChem	23446997

Resources

Reference

CAS NUMBER

3818-88-0

NORMAN SUSDAT

FDA SRS

QYH21J350Z

PubChem

23446997

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

TRICYCLAMOL CHLORIDE

Structure

Physicochemical Descriptors

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