EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3C9C0F9390
EPA CompTox	DTXSID80963982

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3C9C0F9390

EPA CompTox

DTXSID80963982


InChI Key	CKPJPJSVQMEGBC-UHFFFAOYSA-N
Smiles	CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)Cl)O
InChI	InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3

InChI Key

CKPJPJSVQMEGBC-UHFFFAOYSA-N

Smiles

CC1CC(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)(C(C)Cl)O

InChI

InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3

Property Name	Value
Molecular Formula	C18H26Cl1N1O6
Molecular Weight	387.14
AlogP	0.6
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	96.3
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H26Cl1N1O6

Molecular Weight

387.14

AlogP

0.6

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

96.3

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	480-75-1
NORMAN SUSDAT
FDA SRS	3C9C0F9390

Resources

Reference

CAS NUMBER

480-75-1

NORMAN SUSDAT

FDA SRS

3C9C0F9390

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

JACONINE

Structure

Physicochemical Descriptors

Cross References