EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240758

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240758


InChI Key	PXXHMYGUMPKTPF-LDXOSZSPSA-N
Smiles	C[C@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@]12CC=C3CC(C)=O
InChI	InChI=1S/C17H26O/c1-11-5-6-15-16(3,4)14-10-17(11,15)8-7-13(14)9-12(2)18/h7,11,14-15H,5-6,8-10H2,1-4H3/t11-,14+,15+,17+/m0/s1

InChI Key

PXXHMYGUMPKTPF-LDXOSZSPSA-N

Smiles

C[C@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@]12CC=C3CC(C)=O

InChI

InChI=1S/C17H26O/c1-11-5-6-15-16(3,4)14-10-17(11,15)8-7-13(14)9-12(2)18/h7,11,14-15H,5-6,8-10H2,1-4H3/t11-,14+,15+,17+/m0/s1

Property Name	Value
Molecular Formula	C17H26O1
Molecular Weight	246.2
AlogP	4.37
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H26O1

Molecular Weight

246.2

AlogP

4.37

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94135-49-6
NORMAN SUSDAT
PubChem	44145692
ChemSpider	57523596.0

Resources

Reference

CAS NUMBER

94135-49-6

NORMAN SUSDAT

PubChem

44145692

ChemSpider

57523596.0

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,7BETA,8AALPHA))-1-(2,3,4,7,8,8A-HEXAHYDRO-3,8,8-TRIMETHYL-1H-3A,7-METHANOAZULEN-6-YL)ACETONE

Structure

Physicochemical Descriptors

Cross References