EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R46Y1C0ZR2
EPA CompTox	DTXSID80860023

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R46Y1C0ZR2

EPA CompTox

DTXSID80860023


InChI Key	VNLOISSPTMDCIF-SOFGYWHQSA-N
Smiles	COc1cc(OC)c(cc1)C(=CC(=O)O)C
InChI	InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+

InChI Key

VNLOISSPTMDCIF-SOFGYWHQSA-N

Smiles

COc1cc(OC)c(cc1)C(=CC(=O)O)C

InChI

InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+

Property Name	Value
Molecular Formula	C12H14O4
Molecular Weight	222.09
AlogP	2.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.76
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14O4

Molecular Weight

222.09

AlogP

2.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.76

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	54283-64-6
NORMAN SUSDAT
FDA SRS	R46Y1C0ZR2
PubChem	6445007
ChemSpider	4948828.0

Resources

Reference

CAS NUMBER

54283-64-6

NORMAN SUSDAT

FDA SRS

R46Y1C0ZR2

PubChem

6445007

ChemSpider

4948828.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIMECROTIC ACID

Structure

Physicochemical Descriptors

Cross References