EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5NKX5Z17DY
EPA CompTox	DTXSID90926381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5NKX5Z17DY

EPA CompTox

DTXSID90926381


InChI Key	UAWHZODFGAHJCC-UHFFFAOYSA-N
Smiles	CCC(C1=CC=C(C=C1)OC(=O)C)OC(=O)C
InChI	InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3

InChI Key

UAWHZODFGAHJCC-UHFFFAOYSA-N

Smiles

CCC(C1=CC=C(C=C1)OC(=O)C)OC(=O)C

InChI

InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3

Property Name	Value
Molecular Formula	C13H16O4
Molecular Weight	236.1
AlogP	2.63
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H16O4

Molecular Weight

236.1

AlogP

2.63

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	129319-15-9
NORMAN SUSDAT
FDA SRS	5NKX5Z17DY

Resources

Reference

CAS NUMBER

129319-15-9

NORMAN SUSDAT

FDA SRS

5NKX5Z17DY

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

DIHYDROGALANGAL ACETATE

Structure

Physicochemical Descriptors

Cross References