EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40220220

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40220220


InChI Key	UPOAXWJOHRPRER-UHFFFAOYSA-N
Smiles	CC(C)(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O
InChI	InChI=1S/C19H20O6/c1-19(2,11-24-17(22)13-7-3-5-9-15(13)20)12-25-18(23)14-8-4-6-10-16(14)21/h3-10,20-21H,11-12H2,1-2H3

InChI Key

UPOAXWJOHRPRER-UHFFFAOYSA-N

Smiles

CC(C)(COC(=O)c1ccccc1O)COC(=O)c1ccccc1O

InChI

InChI=1S/C19H20O6/c1-19(2,11-24-17(22)13-7-3-5-9-15(13)20)12-25-18(23)14-8-4-6-10-16(14)21/h3-10,20-21H,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C19H20O6
Molecular Weight	344.13
AlogP	3.14
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	93.06
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H20O6

Molecular Weight

344.13

AlogP

3.14

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

93.06

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	69938-81-4
NORMAN SUSDAT
PubChem	9819501
ChemSpider	7995250.0

Resources

Reference

CAS NUMBER

69938-81-4

NORMAN SUSDAT

PubChem

9819501

ChemSpider

7995250.0

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

2,2-DIMETHYL-1,3-PROPANEDIYL DISALICYLATE

Structure

Physicochemical Descriptors

Cross References