EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	39J71H3DDD
EPA CompTox	DTXSID1034973

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

39J71H3DDD

EPA CompTox

DTXSID1034973


InChI Key	DQFPEYARZIQXRM-UHFFFAOYSA-N
Smiles	CCC(=NOCC)C1=C(CC(CC1=O)c2c(cc(cc2C)C)C)O
InChI	InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3

InChI Key

DQFPEYARZIQXRM-UHFFFAOYSA-N

Smiles

CCC(=NOCC)C1=C(CC(CC1=O)c2c(cc(cc2C)C)C)O

InChI

InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3

Property Name	Value
Molecular Formula	C20H27NO3
Molecular Weight	329.2
AlogP	4.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	58.89
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H27NO3

Molecular Weight

329.2

AlogP

4.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

58.89

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	87820-88-0
NORMAN SUSDAT
FDA SRS	39J71H3DDD
PubChem	135474890
ChemSpider	17215911.0

Resources

Reference

CAS NUMBER

87820-88-0

NORMAN SUSDAT

FDA SRS

39J71H3DDD

PubChem

135474890

ChemSpider

17215911.0

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

TRALKOXYDIM

Structure

Physicochemical Descriptors

Cross References