EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G16ZUQ069L
EPA CompTox	DTXSID20171903

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G16ZUQ069L

EPA CompTox

DTXSID20171903


InChI Key	YABIJLLNNFURIJ-UHFFFAOYSA-N
Smiles	CC(=CCC1=C(C=C2C(=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O)C
InChI	InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3

InChI Key

YABIJLLNNFURIJ-UHFFFAOYSA-N

Smiles

CC(=CCC1=C(C=C2C(=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O)C

InChI

InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3

Property Name	Value
Molecular Formula	C20H16O5
Molecular Weight	336.1
AlogP	4.61
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	83.81
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H16O5

Molecular Weight

336.1

AlogP

4.61

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

83.81

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	18642-23-4
NORMAN SUSDAT
FDA SRS	G16ZUQ069L
PubChem	5281806
ChemSpider	4445118.0

Resources

Reference

CAS NUMBER

18642-23-4

NORMAN SUSDAT

FDA SRS

G16ZUQ069L

PubChem

5281806

ChemSpider

4445118.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PSORALIDIN

Structure

Physicochemical Descriptors

Cross References