EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	1G2W00IRUI
EPA CompTox	DTXSID20170810

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

1G2W00IRUI

EPA CompTox

DTXSID20170810


InChI Key	BJPSSVHNEGMBDQ-NUZBWSBOSA-N
Smiles	C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O
InChI	InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1

InChI Key

BJPSSVHNEGMBDQ-NUZBWSBOSA-N

Smiles

C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O

InChI

InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1

Property Name	Value
Molecular Formula	C15H18O3
Molecular Weight	246.13
AlogP	2.42
Hydrogen Bond Acceptor	3.0
Polar Surface Area	43.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H18O3

Molecular Weight

246.13

AlogP

2.42

Hydrogen Bond Acceptor

3.0

Polar Surface Area

43.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	17946-87-1
NORMAN SUSDAT
FDA SRS	1G2W00IRUI
PubChem	167683
ChemSpider	146691.0

Resources

Reference

CAS NUMBER

17946-87-1

NORMAN SUSDAT

FDA SRS

1G2W00IRUI

PubChem

167683

ChemSpider

146691.0

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

DESACETOXYMATRICARIN

Structure

Physicochemical Descriptors

Cross References