EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	7JZ75N2NT6

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

7JZ75N2NT6


InChI Key	PAJMKGZZBBTTOY-YRIDSSQKSA-N
Smiles	[Na+].CCCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H]2Cc3c(C[C@@H]12)cccc3OCC([O-])=O;CCCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H]2Cc3c(C[C@@H]12)cccc3OCC(O)=O
InChI	InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m1/s1

InChI Key

PAJMKGZZBBTTOY-YRIDSSQKSA-N

Smiles

[Na+].CCCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H]2Cc3c(C[C@@H]12)cccc3OCC([O-])=O;CCCCC[C@@H](O)CC[C@@H]1[C@@H](O)C[C@H]2Cc3c(C[C@@H]12)cccc3OCC(O)=O

InChI

InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m1/s1

Property Name	Value
Molecular Formula	C23H34O5
Molecular Weight	390.24
AlogP	3.58
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	86.99
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H34O5

Molecular Weight

390.24

AlogP

3.58

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

86.99

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	289480-64-4
NORMAN SUSDAT
FDA SRS	7JZ75N2NT6

Resources

Reference

CAS NUMBER

289480-64-4

NORMAN SUSDAT

FDA SRS

7JZ75N2NT6

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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