EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4PVP2HCH4T
EPA CompTox	DTXSID4074512

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4PVP2HCH4T

EPA CompTox

DTXSID4074512


InChI Key	IBGBGRVKPALMCQ-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1C=O)O)O
InChI	InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

InChI Key

IBGBGRVKPALMCQ-UHFFFAOYSA-N

Smiles

C1=CC(=C(C=C1C=O)O)O

InChI

InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/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	139-85-5
NORMAN SUSDAT
FDA SRS	4PVP2HCH4T
PubChem	8768
ChemSpider	8438.0

Resources

Reference

CAS NUMBER

139-85-5

NORMAN SUSDAT

FDA SRS

4PVP2HCH4T

PubChem

8768

ChemSpider

8438.0

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

BENZALDEHYDE, 3,4-DIHYDROXY-

Structure

Physicochemical Descriptors

Cross References