EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7H7YQ564XV
EPA CompTox	DTXSID201016402

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7H7YQ564XV

EPA CompTox

DTXSID201016402


InChI Key	IMYHGORQCPYVBZ-NLFFAJNJSA-N
Smiles	CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C
InChI	InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1

InChI Key

IMYHGORQCPYVBZ-NLFFAJNJSA-N

Smiles

CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C

InChI

InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1

Property Name	Value
Molecular Formula	C25H32N2O3
Molecular Weight	408.24
AlogP	3.93
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	49.85
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H32N2O3

Molecular Weight

408.24

AlogP

3.93

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

49.85

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	61380-40-3
NORMAN SUSDAT
FDA SRS	7H7YQ564XV
PubChem	10070040

Resources

Reference

CAS NUMBER

61380-40-3

NORMAN SUSDAT

FDA SRS

7H7YQ564XV

PubChem

10070040

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

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Structure

Physicochemical Descriptors

Cross References