EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PGQ9BY2MDE
EPA CompTox	DTXSID601009857

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PGQ9BY2MDE

EPA CompTox

DTXSID601009857


InChI Key	SJUICWRGMCUHTB-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cc(cc(OC(C)=O)c1OC(C)=O)C(=O)Oc2cc(cc(O)c2O)C(O)=O
InChI	InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)

InChI Key

SJUICWRGMCUHTB-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cc(cc(OC(C)=O)c1OC(C)=O)C(=O)Oc2cc(cc(O)c2O)C(O)=O

InChI

InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)

Property Name	Value
Molecular Formula	C20H16O12
Molecular Weight	448.06
AlogP	1.79
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	182.96
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C20H16O12

Molecular Weight

448.06

AlogP

1.79

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

182.96

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	17048-39-4
NORMAN SUSDAT
FDA SRS	PGQ9BY2MDE
PubChem	28219
ChemSpider	26253.0

Resources

Reference

CAS NUMBER

17048-39-4

NORMAN SUSDAT

FDA SRS

PGQ9BY2MDE

PubChem

28219

ChemSpider

26253.0

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

DIGALLOYL TRIOLEATE

Structure

Physicochemical Descriptors

Cross References