EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	6O7F7IX66E
EPA CompTox	DTXSID8021484

Keyword(s):

Drinking Water Chemicals ; Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

6O7F7IX66E

EPA CompTox

DTXSID8021484


InChI Key	XNGIFLGASWRNHJ-UHFFFAOYSA-N
Smiles	OC(=O)c1ccccc1C(O)=O
InChI	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChI Key

XNGIFLGASWRNHJ-UHFFFAOYSA-N

Smiles

OC(=O)c1ccccc1C(O)=O

InChI

InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C8H6O4
Molecular Weight	166.03
AlogP	1.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H6O4

Molecular Weight

166.03

AlogP

1.08

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	88-99-3
NORMAN SUSDAT
FDA SRS	6O7F7IX66E
PubChem	1017
ChemSpider	992.0

Resources

Reference

CAS NUMBER

88-99-3

NORMAN SUSDAT

FDA SRS

6O7F7IX66E

PubChem

1017

ChemSpider

992.0

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

PHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References