EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2WC5LMO6L1
EPA CompTox	DTXSID8059184

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2WC5LMO6L1

EPA CompTox

DTXSID8059184


InChI Key	UYEMGAFJOZZIFP-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(O)cc(O)c1
InChI	InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)

InChI Key

UYEMGAFJOZZIFP-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(O)cc(O)c1

InChI

InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)

Property Name	Value
Molecular Formula	C7H6O4
Molecular Weight	154.03
AlogP	0.8
Hydrogen Bond Acceptor	3.0
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

0.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

77.76

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	99-10-5
NORMAN SUSDAT
FDA SRS	2WC5LMO6L1
PubChem	7424
ChemSpider	7146.0

Resources

Reference

CAS NUMBER

99-10-5

NORMAN SUSDAT

FDA SRS

2WC5LMO6L1

PubChem

7424

ChemSpider

7146.0

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

BENZOIC ACID, 3,5-DIHYDROXY-

Structure

Physicochemical Descriptors

Cross References