EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	973IBV8W7I
EPA CompTox	DTXSID60150419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

973IBV8W7I

EPA CompTox

DTXSID60150419


InChI Key	KTRRXJQAOOYSDA-UHFFFAOYSA-N
Smiles	Oc1ccc(CCC(=O)CC(=O)CCc2ccc(O)cc2)cc1
InChI	InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2

InChI Key

KTRRXJQAOOYSDA-UHFFFAOYSA-N

Smiles

Oc1ccc(CCC(=O)CC(=O)CCc2ccc(O)cc2)cc1

InChI

InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2

Property Name	Value
Molecular Formula	C19H20O4
Molecular Weight	312.14
AlogP	3.19
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	74.6
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H20O4

Molecular Weight

312.14

AlogP

3.19

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

74.6

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	113482-94-3
NORMAN SUSDAT
FDA SRS	973IBV8W7I
PubChem	9796792
ChemSpider	7972558.0

Resources

Reference

CAS NUMBER

113482-94-3

NORMAN SUSDAT

FDA SRS

973IBV8W7I

PubChem

9796792

ChemSpider

7972558.0

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

TETRAHYDROBISDEMETHOXYDIFERULOYLMETHANE

Structure

Physicochemical Descriptors

Cross References