EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	D5Y2TR4PC7
EPA CompTox	DTXSID40218127

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

D5Y2TR4PC7

EPA CompTox

DTXSID40218127


InChI Key	LTVSLKWNAZKBEX-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)OCC1=COC=C2C(C=O)=CC=C12
InChI	InChI=1S/C15H16O4/c1-10(2)5-15(17)19-8-12-7-18-9-14-11(6-16)3-4-13(12)14/h3-4,6-7,9-10H,5,8H2,1-2H3

InChI Key

LTVSLKWNAZKBEX-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)OCC1=COC=C2C(C=O)=CC=C12

InChI

InChI=1S/C15H16O4/c1-10(2)5-15(17)19-8-12-7-18-9-14-11(6-16)3-4-13(12)14/h3-4,6-7,9-10H,5,8H2,1-2H3

Property Name	Value
Molecular Formula	C15H16O4
Molecular Weight	260.1
AlogP	3.29
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	56.51
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H16O4

Molecular Weight

260.1

AlogP

3.29

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

56.51

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	67910-07-0
NORMAN SUSDAT
FDA SRS	D5Y2TR4PC7
PubChem	49999
ChemSpider	45354.0

Resources

Reference

CAS NUMBER

67910-07-0

NORMAN SUSDAT

FDA SRS

D5Y2TR4PC7

PubChem

49999

ChemSpider

45354.0

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

HOMOBALDRINAL

Structure

Physicochemical Descriptors

Cross References