EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID50822456

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID50822456


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


InChI Key	JSDWWNLTJCCSAV-VZBVYBAISA-N
Smiles	CCCCCC(C=CC1C(C(CC(O1)O)O)CCCCCCC(=O)O)O
InChI	InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1

InChI Key

JSDWWNLTJCCSAV-VZBVYBAISA-N

Smiles

CCCCCC(C=CC1C(C(CC(O1)O)O)CCCCCCC(=O)O)O

InChI

InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1

Property Name	Value
Molecular Formula	C20H36O6
Molecular Weight	372.25
AlogP	2.99
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	107.22
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H36O6

Molecular Weight

372.25

AlogP

2.99

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

107.22

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	64626-32-0
NORMAN SUSDAT
PubChem	71668258
ChemSpider	29341949.0

Resources

Reference

CAS NUMBER

64626-32-0

NORMAN SUSDAT

PubChem

71668258

ChemSpider

29341949.0


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).

(9BETA,15S)-9,11,15-TRIHYDROXYTHROMBOX-13-EN-1-OIC ACID

Structure

Physicochemical Descriptors

Cross References