EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SD507F5T2W
EPA CompTox	DTXSID70185156

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SD507F5T2W

EPA CompTox

DTXSID70185156


InChI Key	HLBRHTFSMMEHPK-UHFFFAOYSA-N
Smiles	CN1CCC(CC1)=C2c3ccccc3C(O)c4ccccc24
InChI	InChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3

InChI Key

HLBRHTFSMMEHPK-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)=C2c3ccccc3C(O)c4ccccc24

InChI

InChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3

Property Name	Value
Molecular Formula	C20H21N1O1
Molecular Weight	291.16
AlogP	3.61
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	23.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H21N1O1

Molecular Weight

291.16

AlogP

3.61

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

23.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	31232-26-5
NORMAN SUSDAT
FDA SRS	SD507F5T2W

Resources

Reference

CAS NUMBER

31232-26-5

NORMAN SUSDAT

FDA SRS

SD507F5T2W

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

DANITRACEN

Structure

Physicochemical Descriptors

Cross References