EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	01MU2J7VVZ
EPA CompTox	DTXSID9025293

Keyword(s):

Indoor Environment Substances ; Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

01MU2J7VVZ

EPA CompTox

DTXSID9025293


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


InChI Key	OBETXYAYXDNJHR-UHFFFAOYSA-N
Smiles	O=C(O)C(CCCC)CC
InChI	InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChI Key

OBETXYAYXDNJHR-UHFFFAOYSA-N

Smiles

O=C(O)C(CCCC)CC

InChI

InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H16O2
Molecular Weight	144.12
AlogP	2.29
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	37.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H16O2

Molecular Weight

144.12

AlogP

2.29

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

37.3

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	149-57-5
NORMAN SUSDAT
FDA SRS	01MU2J7VVZ
PubChem	8697
ChemSpider	8373.0

Resources

Reference

CAS NUMBER

149-57-5

NORMAN SUSDAT

FDA SRS

01MU2J7VVZ

PubChem

8697

ChemSpider

8373.0


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).

2-ETHYLHEXANOIC ACID

Structure

Physicochemical Descriptors

Cross References