EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4U58JM421N
EPA CompTox	DTXSID4021397

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4U58JM421N

EPA CompTox

DTXSID4021397


InChI Key	ZBVKEHDGYSLCCC-SFHVURJKSA-N
Smiles	CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChI	InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/t18-/m0/s1

InChI Key

ZBVKEHDGYSLCCC-SFHVURJKSA-N

Smiles

CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2ccccc2)=C(C)C1=O

InChI

InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/t18-/m0/s1

Property Name	Value
Molecular Formula	C22H26O4
Molecular Weight	354.18
AlogP	4.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	71.44
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H26O4

Molecular Weight

354.18

AlogP

4.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

71.44

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	112665-43-7
NORMAN SUSDAT
FDA SRS	4U58JM421N

Resources

Reference

CAS NUMBER

112665-43-7

NORMAN SUSDAT

FDA SRS

4U58JM421N

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

SERATRODAST

Structure

Physicochemical Descriptors

Cross References