EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DUU9GVA746
EPA CompTox	DTXSID70157434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DUU9GVA746

EPA CompTox

DTXSID70157434


InChI Key	OFVFGKQCUDMLLP-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
InChI	InChI=1S/C22H24N2O3/c1-22(2,3)19(25)15-14-18-20(26)23(16-10-6-4-7-11-16)24(21(18)27)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3

InChI Key

OFVFGKQCUDMLLP-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1

InChI

InChI=1S/C22H24N2O3/c1-22(2,3)19(25)15-14-18-20(26)23(16-10-6-4-7-11-16)24(21(18)27)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3

Property Name	Value
Molecular Formula	C22H24N2O3
Molecular Weight	364.18
AlogP	3.99
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	57.69
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H24N2O3

Molecular Weight

364.18

AlogP

3.99

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

57.69

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	13221-27-7
NORMAN SUSDAT
FDA SRS	DUU9GVA746
PubChem	65605
ChemSpider	59046.0

Resources

Reference

CAS NUMBER

13221-27-7

NORMAN SUSDAT

FDA SRS

DUU9GVA746

PubChem

65605

ChemSpider

59046.0

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

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