EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	24XJ91ONU1
EPA CompTox	DTXSID50153590

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

24XJ91ONU1

EPA CompTox

DTXSID50153590


InChI Key	SWESETWDPGZBCR-UHFFFAOYSA-N
Smiles	CCOc1cc(C=O)ccc1OC1OC(CO)C(O)C(O)C1O
InChI	InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3

InChI Key

SWESETWDPGZBCR-UHFFFAOYSA-N

Smiles

CCOc1cc(C=O)ccc1OC1OC(CO)C(O)C(O)C1O

InChI

InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3

Property Name	Value
Molecular Formula	C15H20O8
Molecular Weight	328.12
AlogP	-0.92
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	125.68
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H20O8

Molecular Weight

328.12

AlogP

-0.92

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

125.68

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	122397-96-0
NORMAN SUSDAT
FDA SRS	24XJ91ONU1
PubChem	21924275
ChemSpider	9338351.0

Resources

Reference

CAS NUMBER

122397-96-0

NORMAN SUSDAT

FDA SRS

24XJ91ONU1

PubChem

21924275

ChemSpider

9338351.0

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, 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

ETHYL VANILLIN GLUCOSIDE

Structure

Physicochemical Descriptors

Cross References