EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4G7KR034OX
EPA CompTox	DTXSID7044342

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4G7KR034OX

EPA CompTox

DTXSID7044342


InChI Key	CLSVJBIHYWPGQY-UHFFFAOYSA-N
Smiles	CCOC(=O)OC1=C(C(=O)NC11CCC(CC1)OC)c1cc(C)ccc1C
InChI	InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)

InChI Key

CLSVJBIHYWPGQY-UHFFFAOYSA-N

Smiles

CCOC(=O)OC1=C(C(=O)NC11CCC(CC1)OC)c1cc(C)ccc1C

InChI

InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)

Property Name	Value
Molecular Formula	C21H27N1O5
Molecular Weight	373.19
AlogP	4.49
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	77.35
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H27N1O5

Molecular Weight

373.19

AlogP

4.49

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

77.35

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	203313-25-1
NORMAN SUSDAT
FDA SRS	4G7KR034OX
PubChem	9969573
ChemSpider	8145165.0

Resources

Reference

CAS NUMBER

203313-25-1

NORMAN SUSDAT

FDA SRS

4G7KR034OX

PubChem

9969573

ChemSpider

8145165.0

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

SPIROTETRAMAT

Structure

Physicochemical Descriptors

Cross References