EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TUV7462NWK
EPA CompTox	DTXSID3051462

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TUV7462NWK

EPA CompTox

DTXSID3051462


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


InChI Key	SNMVRZFUUCLYTO-UHFFFAOYSA-N
Smiles	CCCCl
InChI	InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3

InChI Key

SNMVRZFUUCLYTO-UHFFFAOYSA-N

Smiles

CCCCl

InChI

InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3

Property Name	Value
Molecular Formula	C3H7Cl1
Molecular Weight	78.02
AlogP	1.64
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	0.0
Heavy Atoms	4.0

Property Name

Value

Molecular Formula

C3H7Cl1

Molecular Weight

78.02

AlogP

1.64

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

0.0

Heavy Atoms

4.0

Resources	Reference
CAS NUMBER	540-54-5
NORMAN SUSDAT
FDA SRS	TUV7462NWK
PubChem	10899
ChemSpider	6316.0

Resources

Reference

CAS NUMBER

540-54-5

NORMAN SUSDAT

FDA SRS

TUV7462NWK

PubChem

10899

ChemSpider

6316.0


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-CHLOROPROPANE

Structure

Physicochemical Descriptors

Cross References