EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50240974

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50240974


InChI Key	VJHOUDVWZXUGCF-QKQJOVNMSA-N
Smiles	CCC(=O)OC1CC23CC(C1C)C(C)(C)C2CC[C@H]3C
InChI	InChI=1S/C18H30O2/c1-6-16(19)20-14-10-18-9-13(12(14)3)17(4,5)15(18)8-7-11(18)2/h11-15H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,18+/m1/s1

InChI Key

VJHOUDVWZXUGCF-QKQJOVNMSA-N

Smiles

CCC(=O)OC1CC23CC(C1C)C(C)(C)C2CC[C@H]3C

InChI

InChI=1S/C18H30O2/c1-6-16(19)20-14-10-18-9-13(12(14)3)17(4,5)15(18)8-7-11(18)2/h11-15H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,18+/m1/s1

Property Name	Value
Molecular Formula	C18H30O2
Molecular Weight	278.22
AlogP	4.43
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H30O2

Molecular Weight

278.22

AlogP

4.43

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94200-11-0
NORMAN SUSDAT
PubChem	44148064
ChemSpider	57523612.0

Resources

Reference

CAS NUMBER

94200-11-0

NORMAN SUSDAT

PubChem

44148064

ChemSpider

57523612.0

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

(3R-(3ALPHA,3ABETA,6ALPHA,7BETA,8AALPHA))-OCTAHYDRO-3,6,8,8-TETRAMETHYL-1H-3A,7-METHANOAZULEN-5-YL PROPIONATE

Structure

Physicochemical Descriptors

Cross References