EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B9A98D632Z

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B9A98D632Z


InChI Key	SCMPXORBOTWFTI-UHFFFAOYSA-N
Smiles	OCCOCCOCCN1CCC(CC1)=C(c2ccccc2)c3ccccc3
InChI	InChI=1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2

InChI Key

SCMPXORBOTWFTI-UHFFFAOYSA-N

Smiles

OCCOCCOCCN1CCC(CC1)=C(c2ccccc2)c3ccccc3

InChI

InChI=1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2

Property Name	Value
Molecular Formula	C24H31N1O3
Molecular Weight	381.23
AlogP	3.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	41.93
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C24H31N1O3

Molecular Weight

381.23

AlogP

3.61

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

41.93

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	55837-21-3
NORMAN SUSDAT
FDA SRS	B9A98D632Z

Resources

Reference

CAS NUMBER

55837-21-3

NORMAN SUSDAT

FDA SRS

B9A98D632Z

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

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Structure

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