EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T0G51SY89M
EPA CompTox	DTXSID30170942

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T0G51SY89M

EPA CompTox

DTXSID30170942


InChI Key	VMLRQKQUOMJJAN-UHFFFAOYSA-N
Smiles	CN(C)CCCC1(O)c2c(cccc2)C=Cc2c1cccc2
InChI	InChI=1S/C20H23NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-13,22H,7,14-15H2,1-2H3

InChI Key

VMLRQKQUOMJJAN-UHFFFAOYSA-N

Smiles

CN(C)CCCC1(O)c2c(cccc2)C=Cc2c1cccc2

InChI

InChI=1S/C20H23NO/c1-21(2)15-7-14-20(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-13,22H,7,14-15H2,1-2H3

Property Name	Value
Molecular Formula	C20H23N1O1
Molecular Weight	293.18
AlogP	3.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	23.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H23N1O1

Molecular Weight

293.18

AlogP

3.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

23.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	18029-54-4
NORMAN SUSDAT
FDA SRS	T0G51SY89M
PubChem	87418
ChemSpider	78855.0

Resources

Reference

CAS NUMBER

18029-54-4

NORMAN SUSDAT

FDA SRS

T0G51SY89M

PubChem

87418

ChemSpider

78855.0

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

5-(3-(DIMETHYLAMINO)PROPYL)-5H-DIBENZO(A,D)CYCLOHEPTEN-5-OL

Structure

Physicochemical Descriptors

Cross References