EcoDrugPlus


Synonyms	3,4,5-Trimethoxybenzoic Acid
Molecule Category	Free-form
UNII	V5C9H0SC9F
EPA CompTox	DTXSID3059472
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-Trimethoxybenzoic Acid

Molecule Category

Free-form

UNII

V5C9H0SC9F

EPA CompTox

DTXSID3059472

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	SJSOFNCYXJUNBT-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)O
InChI	InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

InChI Key

SJSOFNCYXJUNBT-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)O

InChI

InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H12O5
Molecular Weight	212.2
AlogP	1.41
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	64.99
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H12O5

Molecular Weight

212.2

AlogP

1.41

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

64.99

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	118-41-2
ChEMBL	CHEMBL377172
FDA SRS	V5C9H0SC9F
PubChem	8357
SureChEMBL	SCHEMBL6592

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-TRIMETHOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References