EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7AL8EPE6B8
EPA CompTox	DTXSID80200208

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7AL8EPE6B8

EPA CompTox

DTXSID80200208


InChI Key	CDUYSGJRDZEJPK-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(OC(C)(C)C(=O)O)cc1
InChI	InChI=1S/C12H14O4/c1-8(13)9-4-6-10(7-5-9)16-12(2,3)11(14)15/h4-7H,1-3H3,(H,14,15)

InChI Key

CDUYSGJRDZEJPK-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(OC(C)(C)C(=O)O)cc1

InChI

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

Property Name	Value
Molecular Formula	C12H14O4
Molecular Weight	222.09
AlogP	2.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.6
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14O4

Molecular Weight

222.09

AlogP

2.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.6

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	52179-07-4
NORMAN SUSDAT
FDA SRS	7AL8EPE6B8
PubChem	104106
ChemSpider	93991.0

Resources

Reference

CAS NUMBER

52179-07-4

NORMAN SUSDAT

FDA SRS

7AL8EPE6B8

PubChem

104106

ChemSpider

93991.0

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

PROPANOIC ACID, 2-(4-ACETYLPHENOXY)-2-METHYL-

Structure

Physicochemical Descriptors

Cross References