EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GU7JWJ434Q
EPA CompTox	DTXSID90210696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GU7JWJ434Q

EPA CompTox

DTXSID90210696


InChI Key	POZGCGJFBOZPCM-UHFFFAOYSA-N
Smiles	Cc1ccccc1OC(=O)Oc1ccccc1C
InChI	InChI=1S/C15H14O3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3

InChI Key

POZGCGJFBOZPCM-UHFFFAOYSA-N

Smiles

Cc1ccccc1OC(=O)Oc1ccccc1C

InChI

InChI=1S/C15H14O3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C15H14O3
Molecular Weight	242.09
AlogP	3.88
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	35.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H14O3

Molecular Weight

242.09

AlogP

3.88

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

35.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	617-09-4
NORMAN SUSDAT
FDA SRS	GU7JWJ434Q
PubChem	69233
ChemSpider	62446.0

Resources

Reference

CAS NUMBER

617-09-4

NORMAN SUSDAT

FDA SRS

GU7JWJ434Q

PubChem

69233

ChemSpider

62446.0

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

DI-O-TOLYL CARBONATE

Structure

Physicochemical Descriptors

Cross References