EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Human Neurotoxin ; Drinking Water Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	34X0W8052F
EPA CompTox	DTXSID6021402

Keyword(s):

Food Contact Chemicals ; Human Neurotoxin ; Drinking Water Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

34X0W8052F

EPA CompTox

DTXSID6021402


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	GWHJZXXIDMPWGX-UHFFFAOYSA-N
Smiles	Cc1ccc(C)c(C)c1
InChI	InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

InChI Key

GWHJZXXIDMPWGX-UHFFFAOYSA-N

Smiles

Cc1ccc(C)c(C)c1

InChI

InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C9H12
Molecular Weight	120.09
AlogP	2.61
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C9H12

Molecular Weight

120.09

AlogP

2.61

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	95-63-6
NORMAN SUSDAT
FDA SRS	34X0W8052F
PubChem	7247
ChemSpider	6977.0

Resources

Reference

CAS NUMBER

95-63-6

NORMAN SUSDAT

FDA SRS

34X0W8052F

PubChem

7247

ChemSpider

6977.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1,2,4-TRIMETHYLBENZENE

Structure

Physicochemical Descriptors

Cross References