EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C2K4P9N82X
EPA CompTox	DTXSID10159917

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C2K4P9N82X

EPA CompTox

DTXSID10159917


InChI Key	RGZHEOWNTDJLAQ-UHFFFAOYSA-N
Smiles	Oc1cc(C=O)cc(O)c1O
InChI	InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H

InChI Key

RGZHEOWNTDJLAQ-UHFFFAOYSA-N

Smiles

Oc1cc(C=O)cc(O)c1O

InChI

InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3,9-11H

Property Name	Value
Molecular Formula	C7H6O4
Molecular Weight	154.03
AlogP	0.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	77.76
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H6O4

Molecular Weight

154.03

AlogP

0.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

77.76

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	13677-79-7
NORMAN SUSDAT
FDA SRS	C2K4P9N82X
PubChem	83651
ChemSpider	6597.0

Resources

Reference

CAS NUMBER

13677-79-7

NORMAN SUSDAT

FDA SRS

C2K4P9N82X

PubChem

83651

ChemSpider

6597.0

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

3,4,5-TRIHYDROXYBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References