EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P9FU6Z2MAA
EPA CompTox	DTXSID60180776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P9FU6Z2MAA

EPA CompTox

DTXSID60180776


InChI Key	HAQLHRYUDBKTJG-UHFFFAOYSA-N
Smiles	Oc1cc(C=O)cc(O)c1
InChI	InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H

InChI Key

HAQLHRYUDBKTJG-UHFFFAOYSA-N

Smiles

Oc1cc(C=O)cc(O)c1

InChI

InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H

Property Name	Value
Molecular Formula	C7H6O3
Molecular Weight	138.03
AlogP	0.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	57.53
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H6O3

Molecular Weight

138.03

AlogP

0.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

57.53

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	26153-38-8
NORMAN SUSDAT
FDA SRS	P9FU6Z2MAA
PubChem	94365
ChemSpider	85163.0

Resources

Reference

CAS NUMBER

26153-38-8

NORMAN SUSDAT

FDA SRS

P9FU6Z2MAA

PubChem

94365

ChemSpider

85163.0

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

3,5-DIHYDROXYBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References