EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins
Molecule Category	Free-form
UNII	5L872SZR8X
EPA CompTox	DTXSID60333083

Keyword(s):

Drinking Water Chemicals ; Natural Toxins

Molecule Category

Free-form

UNII

5L872SZR8X

EPA CompTox

DTXSID60333083


InChI Key	LPEPZZAVFJPLNZ-SFHVURJKSA-N
Smiles	CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O)C
InChI	InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

InChI Key

LPEPZZAVFJPLNZ-SFHVURJKSA-N

Smiles

CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O)C

InChI

InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1

Property Name	Value
Molecular Formula	C20H20O5
Molecular Weight	340.13
AlogP	4.02
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	86.99
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H20O5

Molecular Weight

340.13

AlogP

4.02

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

86.99

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	53846-50-7
NORMAN SUSDAT
FDA SRS	5L872SZR8X
PubChem	480764
ChemSpider	421848.0

Resources

Reference

CAS NUMBER

53846-50-7

NORMAN SUSDAT

FDA SRS

5L872SZR8X

PubChem

480764

ChemSpider

421848.0

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

8-PRENYLNARINGENIN

Structure

Physicochemical Descriptors

Cross References