EcoDrugPlus


Synonyms	Antisal 1a Methacide NSC-406333 Toluene
Status
Molecule Category	Free-form
UNII	3FPU23BG52
EPA CompTox	DTXSID7021360

Synonyms

Antisal 1a

Methacide

NSC-406333

Toluene

Status

Molecule Category

Free-form

UNII

3FPU23BG52

EPA CompTox

DTXSID7021360


InChI Key	YXFVVABEGXRONW-UHFFFAOYSA-N
Smiles	Cc1ccccc1
InChI	InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

YXFVVABEGXRONW-UHFFFAOYSA-N

Smiles

Cc1ccccc1

InChI

InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

Property Name	Value
Molecular Formula	C7H8
Molecular Weight	92.14
AlogP	2.0
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C7H8

Molecular Weight

92.14

AlogP

2.0

Heavy Atoms

7.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	5.248	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

5.248

Resources	Reference
CAS NUMBER	108-88-3
ChEBI	17578
ChEMBL	CHEMBL9113
DrugBank	DB11558
FDA SRS	3FPU23BG52
Human Metabolome Database	HMDB0034168
Guide to Pharmacology	5481
KEGG	C01455
PDB	MBN
PubChem	1140
SureChEMBL	SCHEMBL1
ZINC	ZINC000000967534

Resources

Reference

CAS NUMBER

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

HMDB0034168

Guide to Pharmacology

KEGG

PDB

PubChem

SureChEMBL

ZINC

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

TOLUENE

Structure

Physicochemical Descriptors

Pharmacology

Cross References