EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7POM2OXT4Q

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7POM2OXT4Q


InChI Key	AIOFTOLPMOTZKD-JQAHBYNNSA-N
Smiles	CCCCC(C)(C)C(O)C=CC1C(O)CC(Cl)C1CC=CCCCC(O)=O
InChI	InChI=1S/C22H37ClO4/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6+,13-12+

InChI Key

AIOFTOLPMOTZKD-JQAHBYNNSA-N

Smiles

CCCCC(C)(C)C(O)C=CC1C(O)CC(Cl)C1CC=CCCCC(O)=O

InChI

InChI=1S/C22H37ClO4/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/b8-6+,13-12+

Property Name	Value
Molecular Formula	C22H37Cl1O4
Molecular Weight	400.24
AlogP	4.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	77.76
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H37Cl1O4

Molecular Weight

400.24

AlogP

4.93

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

77.76

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	79360-43-3
NORMAN SUSDAT
FDA SRS	7POM2OXT4Q

Resources

Reference

CAS NUMBER

79360-43-3

NORMAN SUSDAT

FDA SRS

7POM2OXT4Q

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

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Structure

Physicochemical Descriptors

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