EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VWX2P7Q8FZ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VWX2P7Q8FZ


InChI Key	QKPSYARWSBJEDY-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2;O=C(OCCc1ccccc1)c2occc2
InChI	InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2

InChI Key

QKPSYARWSBJEDY-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2;O=C(OCCc1ccccc1)c2occc2

InChI

InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2

Property Name	Value
Molecular Formula	C13H12O3
Molecular Weight	216.08
AlogP	2.68
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	39.44
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H12O3

Molecular Weight

216.08

AlogP

2.68

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

39.44

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	7149-32-8
NORMAN SUSDAT
FDA SRS	VWX2P7Q8FZ

Resources

Reference

CAS NUMBER

7149-32-8

NORMAN SUSDAT

FDA SRS

VWX2P7Q8FZ

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

PHENETHYL 2-FUROATE

Structure

Physicochemical Descriptors

Cross References