EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1ALL724WB1
EPA CompTox	DTXSID70861625

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1ALL724WB1

EPA CompTox

DTXSID70861625


InChI Key	HPITVGRITATAFY-UHFFFAOYSA-N
Smiles	CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3
InChI	InChI=1S/C20H23NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-13H,3-4,14-15H2,1-2H3

InChI Key

HPITVGRITATAFY-UHFFFAOYSA-N

Smiles

CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3

InChI

InChI=1S/C20H23NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-13H,3-4,14-15H2,1-2H3

Property Name	Value
Molecular Formula	C20H23NO2
Molecular Weight	309.17
AlogP	3.62
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	29.54
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H23NO2

Molecular Weight

309.17

AlogP

3.62

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

29.54

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	76-65-3
NORMAN SUSDAT
FDA SRS	1ALL724WB1
PubChem	6453
ChemSpider	6211.0

Resources

Reference

CAS NUMBER

76-65-3

NORMAN SUSDAT

FDA SRS

1ALL724WB1

PubChem

6453

ChemSpider

6211.0

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

AMOLANONE

Structure

Physicochemical Descriptors

Cross References