EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DI27M2A53A
EPA CompTox	DTXSID70182822

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DI27M2A53A

EPA CompTox

DTXSID70182822


InChI Key	VJKTUIWQQYVRRB-UHFFFAOYSA-N
Smiles	[O-]C(=O)c1c(COc2ccccc2)c2c(o1)cccc2
InChI	InChI=1S/C16H12O4/c17-16(18)15-13(10-19-11-6-2-1-3-7-11)12-8-4-5-9-14(12)20-15/h1-9H,10H2,(H,17,18)

InChI Key

VJKTUIWQQYVRRB-UHFFFAOYSA-N

Smiles

[O-]C(=O)c1c(COc2ccccc2)c2c(o1)cccc2

InChI

InChI=1S/C16H12O4/c17-16(18)15-13(10-19-11-6-2-1-3-7-11)12-8-4-5-9-14(12)20-15/h1-9H,10H2,(H,17,18)

Property Name	Value
Molecular Formula	C16H12O4
Molecular Weight	268.07
AlogP	3.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	59.67
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H12O4

Molecular Weight

268.07

AlogP

3.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

59.67

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	28664-92-8
NORMAN SUSDAT
FDA SRS	DI27M2A53A
PubChem	120004
ChemSpider	107132.0

Resources

Reference

CAS NUMBER

28664-92-8

NORMAN SUSDAT

FDA SRS

DI27M2A53A

PubChem

120004

ChemSpider

107132.0

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

3-(PHENOXYMETHYL)-2-BENZOFURANCARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References