EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	000TKM5BBQ
EPA CompTox	DTXSID20869277

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

000TKM5BBQ

EPA CompTox

DTXSID20869277


InChI Key	FGGYJWZYDAROFF-UHFFFAOYSA-N
Smiles	CCCc1c(O)c(ccc1OCCCCCOc2cc3OC(CCc3cc2C(C)=O)C(O)=O)C(C)=O
InChI	InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)

InChI Key

FGGYJWZYDAROFF-UHFFFAOYSA-N

Smiles

CCCc1c(O)c(ccc1OCCCCCOc2cc3OC(CCc3cc2C(C)=O)C(O)=O)C(C)=O

InChI

InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)

Property Name	Value
Molecular Formula	C28H34O8
Molecular Weight	498.23
AlogP	5.16
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	119.36
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H34O8

Molecular Weight

498.23

AlogP

5.16

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

119.36

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	96566-25-5
NORMAN SUSDAT
FDA SRS	000TKM5BBQ

Resources

Reference

CAS NUMBER

96566-25-5

NORMAN SUSDAT

FDA SRS

000TKM5BBQ

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

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Cross References