EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	68A28V6010

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

68A28V6010


InChI Key	PCMORTLOPMLEFB-ONEGZZNKSA-N
Smiles	COc1cc(/C=C/C(=O)O)cc(c1O)OC
InChI	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

InChI Key

PCMORTLOPMLEFB-ONEGZZNKSA-N

Smiles

COc1cc(/C=C/C(=O)O)cc(c1O)OC

InChI

InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

Property Name	Value
Molecular Formula	C11H12O5
Molecular Weight	224.07
AlogP	1.51
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	75.99
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H12O5

Molecular Weight

224.07

AlogP

1.51

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

75.99

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	530-59-6
NORMAN SUSDAT
FDA SRS	68A28V6010
PubChem	637775
ChemSpider	10290.0

Resources

Reference

CAS NUMBER

530-59-6

NORMAN SUSDAT

FDA SRS

68A28V6010

PubChem

637775

ChemSpider

10290.0

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

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Structure

Physicochemical Descriptors

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