EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	234V97K06A
EPA CompTox	DTXSID20870747

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

234V97K06A

EPA CompTox

DTXSID20870747


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


InChI Key	GTLWADFFABIGAE-UHFFFAOYSA-N
Smiles	ClC(C=1C=CC=CC1)C
InChI	InChI=1/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3

InChI Key

GTLWADFFABIGAE-UHFFFAOYSA-N

Smiles

ClC(C=1C=CC=CC1)C

InChI

InChI=1/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3

Property Name	Value
Molecular Formula	C8H9Cl
Molecular Weight	140.04
AlogP	2.99
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H9Cl

Molecular Weight

140.04

AlogP

2.99

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	672-65-1
NORMAN SUSDAT
FDA SRS	234V97K06A
PubChem	12648

Resources

Reference

CAS NUMBER

672-65-1

NORMAN SUSDAT

FDA SRS

234V97K06A

PubChem

12648


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-CHLOROETHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References