EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	JHI4WD19AF

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

JHI4WD19AF


InChI Key	AXCRPLDEOCHBJD-UHFFFAOYSA-N
Smiles	[I-].[I-].CC[N+](C)(CC)CCCOC(=O)C1C(C(C1c2ccccc2)C(=O)OCCC[N+](C)(CC)CC)c3ccccc3
InChI	InChI=1S/C34H52N2O4/c1-7-35(5,8-2)23-17-25-39-33(37)31-29(27-19-13-11-14-20-27)32(30(31)28-21-15-12-16-22-28)34(38)40-26-18-24-36(6,9-3)10-4/h11-16,19-22,29-32H,7-10,17-18,23-26H2,1-6H3/q+2

InChI Key

AXCRPLDEOCHBJD-UHFFFAOYSA-N

Smiles

[I-].[I-].CC[N+](C)(CC)CCCOC(=O)C1C(C(C1c2ccccc2)C(=O)OCCC[N+](C)(CC)CC)c3ccccc3

InChI

InChI=1S/C34H52N2O4/c1-7-35(5,8-2)23-17-25-39-33(37)31-29(27-19-13-11-14-20-27)32(30(31)28-21-15-12-16-22-28)34(38)40-26-18-24-36(6,9-3)10-4/h11-16,19-22,29-32H,7-10,17-18,23-26H2,1-6H3/q+2

Property Name	Value
Molecular Formula	C34H52N2O4
Molecular Weight	552.39
AlogP	5.64
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	52.6
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C34H52N2O4

Molecular Weight

552.39

AlogP

5.64

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

52.6

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	4304-01-2
NORMAN SUSDAT
FDA SRS	JHI4WD19AF

Resources

Reference

CAS NUMBER

4304-01-2

NORMAN SUSDAT

FDA SRS

JHI4WD19AF

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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