EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B9454PE93C
EPA CompTox	DTXSID2048373

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B9454PE93C

EPA CompTox

DTXSID2048373


InChI Key	GYNNRVJJLAVVTQ-UHFFFAOYSA-N
Smiles	CCOC(=O)COC1=C(Cl)C2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2
InChI	InChI=1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3

InChI Key

GYNNRVJJLAVVTQ-UHFFFAOYSA-N

Smiles

CCOC(=O)COC1=C(Cl)C2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2

InChI

InChI=1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3

Property Name	Value
Molecular Formula	C20H26Cl1N1O5
Molecular Weight	395.15
AlogP	3.58
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	68.98
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H26Cl1N1O5

Molecular Weight

395.15

AlogP

3.58

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

68.98

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	68206-94-0
NORMAN SUSDAT
FDA SRS	B9454PE93C
PubChem	68876
ChemSpider	62108.0

Resources

Reference

CAS NUMBER

68206-94-0

NORMAN SUSDAT

FDA SRS

B9454PE93C

PubChem

68876

ChemSpider

62108.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CLORICROMEN

Structure

Physicochemical Descriptors

Cross References