EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	709J50QEIQ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

709J50QEIQ


InChI Key	XSUVNTHNQMGPIL-UHFFFAOYSA-N
Smiles	CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)CC1
InChI	InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3

InChI Key

XSUVNTHNQMGPIL-UHFFFAOYSA-N

Smiles

CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)CC1

InChI

InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3

Property Name	Value
Molecular Formula	C15H22O3
Molecular Weight	250.16
AlogP	2.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	41.99
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H22O3

Molecular Weight

250.16

AlogP

2.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

41.99

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2198-93-8
NORMAN SUSDAT
FDA SRS	709J50QEIQ

Resources

Reference

CAS NUMBER

2198-93-8

NORMAN SUSDAT

FDA SRS

709J50QEIQ

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

TRICHODERMOL

Structure

Physicochemical Descriptors

Cross References