EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z7SCO70Q61
EPA CompTox	DTXSID60226880

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z7SCO70Q61

EPA CompTox

DTXSID60226880


InChI Key	UYXMBPVOGLUKIV-UHFFFAOYSA-N
Smiles	CCC(=O)OC1=CC=CC=C1OC;CCC(=O)Oc1ccccc1OC
InChI	InChI=1S/C10H12O3/c1-3-10(11)13-9-7-5-4-6-8(9)12-2/h4-7H,3H2,1-2H3

InChI Key

UYXMBPVOGLUKIV-UHFFFAOYSA-N

Smiles

CCC(=O)OC1=CC=CC=C1OC;CCC(=O)Oc1ccccc1OC

InChI

InChI=1S/C10H12O3/c1-3-10(11)13-9-7-5-4-6-8(9)12-2/h4-7H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H12O3
Molecular Weight	180.08
AlogP	2.01
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12O3

Molecular Weight

180.08

AlogP

2.01

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	7598-60-9
NORMAN SUSDAT
FDA SRS	Z7SCO70Q61

Resources

Reference

CAS NUMBER

7598-60-9

NORMAN SUSDAT

FDA SRS

Z7SCO70Q61

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

GUAIACOL PROPIONATE

Structure

Physicochemical Descriptors

Cross References