EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Indoor Environment Substances ; Human Neurotoxin
Molecule Category	Free-form
UNII	ZK4R7UPH6R
EPA CompTox	DTXSID8047769

Keyword(s):

Food Contact Chemicals ; Indoor Environment Substances ; Human Neurotoxin

Molecule Category

Free-form

UNII

ZK4R7UPH6R

EPA CompTox

DTXSID8047769


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


InChI Key	FYGHSUNMUKGBRK-UHFFFAOYSA-N
Smiles	CC1=C(C(=CC=C1)C)C
InChI	InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

InChI Key

FYGHSUNMUKGBRK-UHFFFAOYSA-N

Smiles

CC1=C(C(=CC=C1)C)C

InChI

InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/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	526-73-8
NORMAN SUSDAT
FDA SRS	ZK4R7UPH6R
PubChem	10686
ChemSpider	10236.0

Resources

Reference

CAS NUMBER

526-73-8

NORMAN SUSDAT

FDA SRS

ZK4R7UPH6R

PubChem

10686

ChemSpider

10236.0


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).

1,2,3-TRIMETHYLBENZENE

Structure

Physicochemical Descriptors

Cross References