EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	298X1N12LS
EPA CompTox	DTXSID001317668

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

298X1N12LS

EPA CompTox

DTXSID001317668


InChI Key	RBRPTFMVULVGIC-ZTIIIDENSA-N
Smiles	C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2
InChI	InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1

InChI Key

RBRPTFMVULVGIC-ZTIIIDENSA-N

Smiles

C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2

InChI

InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1

Property Name	Value
Molecular Formula	C15H18O3
Molecular Weight	246.13
AlogP	2.59
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H18O3

Molecular Weight

246.13

AlogP

2.59

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	26791-73-1
NORMAN SUSDAT
FDA SRS	298X1N12LS
PubChem	5281511
ChemSpider	4444844.0

Resources

Reference

CAS NUMBER

26791-73-1

NORMAN SUSDAT

FDA SRS

298X1N12LS

PubChem

5281511

ChemSpider

4444844.0

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

(-)-XANTHATIN

Structure

Physicochemical Descriptors

Cross References