EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E83E4EXQ4C
EPA CompTox	DTXSID10236035

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E83E4EXQ4C

EPA CompTox

DTXSID10236035


InChI Key	APMWEQQELZTXTL-UHFFFAOYSA-N
Smiles	COc1c(OC(=O)c2c(O)cccc2)cccc1
InChI	InChI=1S/C14H12O4/c1-17-12-8-4-5-9-13(12)18-14(16)10-6-2-3-7-11(10)15/h2-9,15H,1H3

InChI Key

APMWEQQELZTXTL-UHFFFAOYSA-N

Smiles

COc1c(OC(=O)c2c(O)cccc2)cccc1

InChI

InChI=1S/C14H12O4/c1-17-12-8-4-5-9-13(12)18-14(16)10-6-2-3-7-11(10)15/h2-9,15H,1H3

Property Name	Value
Molecular Formula	C14H12O4
Molecular Weight	244.07
AlogP	2.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.76
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H12O4

Molecular Weight

244.07

AlogP

2.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.76

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	87-16-1
NORMAN SUSDAT
FDA SRS	E83E4EXQ4C
PubChem	66596
ChemSpider	59964.0

Resources

Reference

CAS NUMBER

87-16-1

NORMAN SUSDAT

FDA SRS

E83E4EXQ4C

PubChem

66596

ChemSpider

59964.0

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

GUAIACOL SALICYLATE

Structure

Physicochemical Descriptors

Cross References