EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5PUQ5907YX
EPA CompTox	DTXSID901021216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5PUQ5907YX

EPA CompTox

DTXSID901021216


InChI Key	GQRYDKSIXWXTSH-NXZHAISVSA-N
Smiles	COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
InChI	InChI=1S/C25H24O8/c1-16(26)32-22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(33-17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3/b9-5+,10-6+

InChI Key

GQRYDKSIXWXTSH-NXZHAISVSA-N

Smiles

COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O

InChI

InChI=1S/C25H24O8/c1-16(26)32-22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(33-17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3/b9-5+,10-6+

Property Name	Value
Molecular Formula	C25H24O8
Molecular Weight	452.15
AlogP	3.81
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	105.2
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H24O8

Molecular Weight

452.15

AlogP

3.81

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

105.2

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	19697-86-0
NORMAN SUSDAT
FDA SRS	5PUQ5907YX

Resources

Reference

CAS NUMBER

19697-86-0

NORMAN SUSDAT

FDA SRS

5PUQ5907YX

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

DIACETYLCURCUMIN

Structure

Physicochemical Descriptors

Cross References