EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240667


InChI Key	CILPHQCEVYJUDN-AXFHLTTASA-N
Smiles	CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCC(=O)O
InChI	InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10-,11-/m0/s1

InChI Key

CILPHQCEVYJUDN-AXFHLTTASA-N

Smiles

CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCC(=O)O

InChI

InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10-,11-/m0/s1

Property Name	Value
Molecular Formula	C12H22O3
Molecular Weight	214.16
AlogP	2.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H22O3

Molecular Weight

214.16

AlogP

2.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	94133-41-2
NORMAN SUSDAT
PubChem	2733292
ChemSpider	2015094.0

Resources

Reference

CAS NUMBER

94133-41-2

NORMAN SUSDAT

PubChem

2733292

ChemSpider

2015094.0


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).

(1S-(1ALPHA,2BETA,5ALPHA))-((5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL)OXY)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References