EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A510CA4CBT
EPA CompTox	DTXSID2048452

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A510CA4CBT

EPA CompTox

DTXSID2048452


InChI Key	SNTQPLDRUZOSDP-UHFFFAOYSA-N
Smiles	CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC
InChI	InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3

InChI Key

SNTQPLDRUZOSDP-UHFFFAOYSA-N

Smiles

CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC

InChI

InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3

Property Name	Value
Molecular Formula	C23H31N1O2
Molecular Weight	353.24
AlogP	4.66
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	29.54
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H31N1O2

Molecular Weight

353.24

AlogP

4.66

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

29.54

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	302-33-0
NORMAN SUSDAT
FDA SRS	A510CA4CBT
PubChem	4910
ChemSpider	4741.0

Resources

Reference

CAS NUMBER

302-33-0

NORMAN SUSDAT

FDA SRS

A510CA4CBT

PubChem

4910

ChemSpider

4741.0

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

PROADIFEN

Structure

Physicochemical Descriptors

Cross References