EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UL947A614K
EPA CompTox	DTXSID201043201

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UL947A614K

EPA CompTox

DTXSID201043201


InChI Key	SOESEFMFRCCMQV-OWWZPPRQSA-N
Smiles	CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]3C4CC(=C5C=C(CCC5(C)[C@@]4(F)C(O)CC23C)OCCCl)C#N
InChI	InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1

InChI Key

SOESEFMFRCCMQV-OWWZPPRQSA-N

Smiles

CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]3C4CC(=C5C=C(CCC5(C)[C@@]4(F)C(O)CC23C)OCCCl)C#N

InChI

InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1

Property Name	Value
Molecular Formula	C29H37Cl1F1N1O7
Molecular Weight	565.22
AlogP	4.29
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	115.08
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C29H37Cl1F1N1O7

Molecular Weight

565.22

AlogP

4.29

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

115.08

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	19705-61-4
NORMAN SUSDAT
FDA SRS	UL947A614K

Resources

Reference

CAS NUMBER

19705-61-4

NORMAN SUSDAT

FDA SRS

UL947A614K

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

CICORTONIDE

Structure

Physicochemical Descriptors

Cross References