EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I3T12NR296
EPA CompTox	DTXSID50191356

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I3T12NR296

EPA CompTox

DTXSID50191356


InChI Key	MCKJPJYRCPANCC-XLXYOEISSA-N
Smiles	CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)O
InChI	InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14+,15+,16+,18-,19-,20-/m1/s1

InChI Key

MCKJPJYRCPANCC-XLXYOEISSA-N

Smiles

CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)O

InChI

InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14+,15+,16+,18-,19-,20-/m1/s1

Property Name	Value
Molecular Formula	C20H26O5
Molecular Weight	346.18
AlogP	2.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	94.83
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H26O5

Molecular Weight

346.18

AlogP

2.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

94.83

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	37927-29-0
NORMAN SUSDAT
FDA SRS	I3T12NR296
PubChem	7092779
ChemSpider	5442258.0

Resources

Reference

CAS NUMBER

37927-29-0

NORMAN SUSDAT

FDA SRS

I3T12NR296

PubChem

7092779

ChemSpider

5442258.0

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, 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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