EcoDrugPlus


Synonyms	3,4,5-Triacetylbenzoic Acid
Molecule Category	Free-form
UNII	2TPZ8W7SN9
EPA CompTox	DTXSID40216562
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

3,4,5-Triacetylbenzoic Acid

Molecule Category

Free-form

UNII

2TPZ8W7SN9

EPA CompTox

DTXSID40216562

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	BJCGLAAQSUGMKB-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cc(cc(OC(=O)C)c1OC(=O)C)C(=O)O
InChI	InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)

InChI Key

BJCGLAAQSUGMKB-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cc(cc(OC(=O)C)c1OC(=O)C)C(=O)O

InChI

InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)

Property Name	Value
Molecular Formula	C13H12O8
Molecular Weight	296.23
AlogP	0.76
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	116.19
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H12O8

Molecular Weight

296.23

AlogP

0.76

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

116.19

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	6635-24-1
ChEMBL	CHEMBL505054
FDA SRS	2TPZ8W7SN9
PubChem	95088
SureChEMBL	SCHEMBL716891

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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, 23^rd March 2026

3,4,5-TRIACETOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References