EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	37W4O0O6E6
EPA CompTox	DTXSID8047686

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

37W4O0O6E6

EPA CompTox

DTXSID8047686


InChI Key	IMKJGXCIJJXALX-UHFFFAOYSA-N
Smiles	CC1(C)CCCC2(C)C1CCC3(C)OC(=O)CC23
InChI	InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3

InChI Key

IMKJGXCIJJXALX-UHFFFAOYSA-N

Smiles

CC1(C)CCCC2(C)C1CCC3(C)OC(=O)CC23

InChI

InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3

Property Name	Value
Molecular Formula	C16H26O2
Molecular Weight	250.19
AlogP	3.93
Hydrogen Bond Acceptor	2.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H26O2

Molecular Weight

250.19

AlogP

3.93

Hydrogen Bond Acceptor

2.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	564-20-5
NORMAN SUSDAT
FDA SRS	37W4O0O6E6
PubChem	61129
ChemSpider	55077.0

Resources

Reference

CAS NUMBER

564-20-5

NORMAN SUSDAT

FDA SRS

37W4O0O6E6

PubChem

61129

ChemSpider

55077.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(3AR)-(+)-SCLAREOLIDE

Structure

Physicochemical Descriptors

Cross References