EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S9UAP2JY9M
EPA CompTox	DTXSID70968087

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S9UAP2JY9M

EPA CompTox

DTXSID70968087


InChI Key	CQHKDHVZYZUZMJ-UHFFFAOYSA-N
Smiles	O=C(OCC(CO)(CO)COC(=O)C=C)C=C
InChI	InChI=1/C11H16O6/c1-3-9(14)16-7-11(5-12,6-13)8-17-10(15)4-2/h3-4,12-13H,1-2,5-8H2

InChI Key

CQHKDHVZYZUZMJ-UHFFFAOYSA-N

Smiles

O=C(OCC(CO)(CO)COC(=O)C=C)C=C

InChI

InChI=1/C11H16O6/c1-3-9(14)16-7-11(5-12,6-13)8-17-10(15)4-2/h3-4,12-13H,1-2,5-8H2

Property Name	Value
Molecular Formula	C11H16O6
Molecular Weight	244.09
AlogP	-0.58
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	93.06
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H16O6

Molecular Weight

244.09

AlogP

-0.58

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

93.06

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	53417-29-1
NORMAN SUSDAT
FDA SRS	S9UAP2JY9M
PubChem	93284

Resources

Reference

CAS NUMBER

53417-29-1

NORMAN SUSDAT

FDA SRS

S9UAP2JY9M

PubChem

93284

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-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL DIACRYLATE

Structure

Physicochemical Descriptors

Cross References