EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74U9IS65VU
EPA CompTox	DTXSID10185458

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74U9IS65VU

EPA CompTox

DTXSID10185458


InChI Key	RMDRWXNFPZIFDS-UHFFFAOYSA-N
Smiles	COc1ccc(COC(=O)Oc2ccccc2)cc1
InChI	InChI=1S/C15H14O4/c1-17-13-9-7-12(8-10-13)11-18-15(16)19-14-5-3-2-4-6-14/h2-10H,11H2,1H3

InChI Key

RMDRWXNFPZIFDS-UHFFFAOYSA-N

Smiles

COc1ccc(COC(=O)Oc2ccccc2)cc1

InChI

InChI=1S/C15H14O4/c1-17-13-9-7-12(8-10-13)11-18-15(16)19-14-5-3-2-4-6-14/h2-10H,11H2,1H3

Property Name	Value
Molecular Formula	C15H14O4
Molecular Weight	258.09
AlogP	3.41
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	44.76
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H14O4

Molecular Weight

258.09

AlogP

3.41

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

44.76

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	31558-46-0
NORMAN SUSDAT
FDA SRS	74U9IS65VU
PubChem	3084543
ChemSpider	2341587.0

Resources

Reference

CAS NUMBER

31558-46-0

NORMAN SUSDAT

FDA SRS

74U9IS65VU

PubChem

3084543

ChemSpider

2341587.0

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

P-METHOXYBENZYL PHENYL CARBONATE

Structure

Physicochemical Descriptors

Cross References