EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8A3WVZ590
EPA CompTox	DTXSID0048210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8A3WVZ590

EPA CompTox

DTXSID0048210


InChI Key	FCJSHPDYVMKCHI-UHFFFAOYSA-N
Smiles	O=C(Oc1ccccc1)c2ccccc2
InChI	InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H

InChI Key

FCJSHPDYVMKCHI-UHFFFAOYSA-N

Smiles

O=C(Oc1ccccc1)c2ccccc2

InChI

InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H

Property Name	Value
Molecular Formula	C13H10O2
Molecular Weight	198.07
AlogP	2.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H10O2

Molecular Weight

198.07

AlogP

2.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	93-99-2
NORMAN SUSDAT
FDA SRS	B8A3WVZ590
PubChem	7169
ChemSpider	6901.0

Resources

Reference

CAS NUMBER

93-99-2

NORMAN SUSDAT

FDA SRS

B8A3WVZ590

PubChem

7169

ChemSpider

6901.0

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

PHENYL BENZOATE

Structure

Physicochemical Descriptors

Cross References