EcoDrugPlus


Keyword(s):	Natural Toxins ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40274400

Keyword(s):

Natural Toxins ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40274400


InChI Key	NLDDIKRKFXEWBK-UHFFFAOYSA-N
Smiles	CCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1
InChI	InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3

InChI Key

NLDDIKRKFXEWBK-UHFFFAOYSA-N

Smiles

CCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1

InChI

InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3

Property Name	Value
Molecular Formula	C17H26O4
Molecular Weight	294.18
AlogP	3.23
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	66.76
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H26O4

Molecular Weight

294.18

AlogP

3.23

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

66.76

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	1391-73-7
NORMAN SUSDAT
PubChem	3473
ChemSpider	3354.0

Resources

Reference

CAS NUMBER

1391-73-7

NORMAN SUSDAT

PubChem

3473

ChemSpider

3354.0

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

[6]-GINGEROL

Structure

Physicochemical Descriptors

Cross References