EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AY9KWM2RLX
EPA CompTox	DTXSID20186032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AY9KWM2RLX

EPA CompTox

DTXSID20186032


InChI Key	NQGFNZGQTUVDDL-UHFFFAOYSA-N
Smiles	Oc1cc(OC(=O)c2ccccc2)c(C=O)c(O)c1
InChI	InChI=1S/C14H10O5/c15-8-11-12(17)6-10(16)7-13(11)19-14(18)9-4-2-1-3-5-9/h1-8,16-17H

InChI Key

NQGFNZGQTUVDDL-UHFFFAOYSA-N

Smiles

Oc1cc(OC(=O)c2ccccc2)c(C=O)c(O)c1

InChI

InChI=1S/C14H10O5/c15-8-11-12(17)6-10(16)7-13(11)19-14(18)9-4-2-1-3-5-9/h1-8,16-17H

Property Name	Value
Molecular Formula	C14H10O5
Molecular Weight	258.05
AlogP	2.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	83.83
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H10O5

Molecular Weight

258.05

AlogP

2.13

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

83.83

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	32292-78-7
NORMAN SUSDAT
FDA SRS	AY9KWM2RLX
PubChem	122581
ChemSpider	109290.0

Resources

Reference

CAS NUMBER

32292-78-7

NORMAN SUSDAT

FDA SRS

AY9KWM2RLX

PubChem

122581

ChemSpider

109290.0

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

2-FORMYL-3,5-DIHYDROXYPHENYL BENZOATE

Structure

Physicochemical Descriptors

Cross References