EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R970U49V3C
EPA CompTox	DTXSID4034102

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R970U49V3C

EPA CompTox

DTXSID4034102


InChI Key	XLHIYUYCSMZCCC-VMPITWQZSA-N
Smiles	COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC
InChI	InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+

InChI Key

XLHIYUYCSMZCCC-VMPITWQZSA-N

Smiles

COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC

InChI

InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+

Property Name	Value
Molecular Formula	C15H14O4
Molecular Weight	258.09
AlogP	2.83
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	48.67
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H14O4

Molecular Weight

258.09

AlogP

2.83

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

48.67

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	500-62-9
NORMAN SUSDAT
FDA SRS	R970U49V3C
PubChem	5281575
ChemSpider	9947.0

Resources

Reference

CAS NUMBER

500-62-9

NORMAN SUSDAT

FDA SRS

R970U49V3C

PubChem

5281575

ChemSpider

9947.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

YANGONIN

Structure

Physicochemical Descriptors

Cross References