EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	U2H2W66995
EPA CompTox	DTXSID70239603

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

U2H2W66995

EPA CompTox

DTXSID70239603


InChI Key	QFQFPFHUCRQDLH-UHFFFAOYSA-M
Smiles	[Na+].O=C([O-])C=1C=CC=C(OC(=O)C=2C=CC=CC2)C1
InChI	InChI=1/C14H10O4.Na/c15-13(16)11-7-4-8-12(9-11)18-14(17)10-5-2-1-3-6-10;/h1-9H,(H,15,16);/q;+1/p-1

InChI Key

QFQFPFHUCRQDLH-UHFFFAOYSA-M

Smiles

[Na+].O=C([O-])C=1C=CC=C(OC(=O)C=2C=CC=CC2)C1

InChI

InChI=1/C14H10O4.Na/c15-13(16)11-7-4-8-12(9-11)18-14(17)10-5-2-1-3-6-10;/h1-9H,(H,15,16);/q;+1/p-1

Property Name	Value
Molecular Formula	C14H10O4
Molecular Weight	264.04
AlogP	-1.73
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	66.43
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H10O4

Molecular Weight

264.04

AlogP

-1.73

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

66.43

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	93776-88-6
NORMAN SUSDAT
FDA SRS	U2H2W66995
PubChem	3022279

Resources

Reference

CAS NUMBER

93776-88-6

NORMAN SUSDAT

FDA SRS

U2H2W66995

PubChem

3022279

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

SODIUM 3-(BENZOYLOXY)BENZOATE

Structure

Physicochemical Descriptors

Cross References