EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	2T52M232D8

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

2T52M232D8


InChI Key	KUUJTAUBFSBFAA-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C(=O)OC1CC2CCC(C1)[N+]2(C)C)c3ccccc3.CO[S]([O-])(=O)=O
InChI	InChI=1S/C20H28NO4/c1-4-24-19(22)18(14-8-6-5-7-9-14)20(23)25-17-12-15-10-11-16(13-17)21(15,2)3/h5-9,15-18H,4,10-13H2,1-3H3/q+1

InChI Key

KUUJTAUBFSBFAA-UHFFFAOYSA-N

Smiles

CCOC(=O)C(C(=O)OC1CC2CCC(C1)[N+]2(C)C)c3ccccc3.CO[S]([O-])(=O)=O

InChI

InChI=1S/C20H28NO4/c1-4-24-19(22)18(14-8-6-5-7-9-14)20(23)25-17-12-15-10-11-16(13-17)21(15,2)3/h5-9,15-18H,4,10-13H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C20H28N1O4
Molecular Weight	346.2
AlogP	2.65
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	52.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H28N1O4

Molecular Weight

346.2

AlogP

2.65

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

52.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	113932-41-5
NORMAN SUSDAT
FDA SRS	2T52M232D8

Resources

Reference

CAS NUMBER

113932-41-5

NORMAN SUSDAT

FDA SRS

2T52M232D8

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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