EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	I2D0F69854
EPA CompTox	DTXSID0041567

Keyword(s):

Indoor Environment Substances ; Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

I2D0F69854

EPA CompTox

DTXSID0041567


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


InChI Key	WBHHMMIMDMUBKC-QJWNTBNXSA-N
Smiles	CCCCCC[C@@H](O)CC=C/CCCCCCCC(O)=O
InChI	InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1

InChI Key

WBHHMMIMDMUBKC-QJWNTBNXSA-N

Smiles

CCCCCC[C@@H](O)CC=C/CCCCCCCC(O)=O

InChI

InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1

Property Name	Value
Molecular Formula	C18H34O3
Molecular Weight	298.25
AlogP	5.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	57.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H34O3

Molecular Weight

298.25

AlogP

5.08

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

57.53

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	141-22-0
NORMAN SUSDAT
FDA SRS	I2D0F69854
PubChem	643684
ChemSpider	558800.0

Resources

Reference

CAS NUMBER

141-22-0

NORMAN SUSDAT

FDA SRS

I2D0F69854

PubChem

643684

ChemSpider

558800.0


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).

(9Z,12R)-12-HYDROXYOCTADEC-9-ENOIC ACID

Structure

Physicochemical Descriptors

Cross References