EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10221027

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10221027


InChI Key	JHBFGEOIOJLSIR-UHFFFAOYSA-N
Smiles	COc1c(OC)cc(cc1)C(=O)CC1(O)C(=O)c2c(cccc2)C1=O
InChI	InChI=1S/C19H16O6/c1-24-15-8-7-11(9-16(15)25-2)14(20)10-19(23)17(21)12-5-3-4-6-13(12)18(19)22/h3-9,23H,10H2,1-2H3

InChI Key

JHBFGEOIOJLSIR-UHFFFAOYSA-N

Smiles

COc1c(OC)cc(cc1)C(=O)CC1(O)C(=O)c2c(cccc2)C1=O

InChI

InChI=1S/C19H16O6/c1-24-15-8-7-11(9-16(15)25-2)14(20)10-19(23)17(21)12-5-3-4-6-13(12)18(19)22/h3-9,23H,10H2,1-2H3

Property Name	Value
Molecular Formula	C19H16O6
Molecular Weight	340.09
AlogP	2.09
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	89.9
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H16O6

Molecular Weight

340.09

AlogP

2.09

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

89.9

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	70780-21-1
NORMAN SUSDAT
PubChem	198533
ChemSpider	171837.0

Resources

Reference

CAS NUMBER

70780-21-1

NORMAN SUSDAT

PubChem

198533

ChemSpider

171837.0

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...

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Last update: Monday, 3 November 2025

1,3-INDANDIONE, 2-(3,4-DIMETHOXYPHENACYL)-2-HYDROXY-

Structure

Physicochemical Descriptors

Cross References