EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	057SF9C1UZ
EPA CompTox	DTXSID001021588

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

057SF9C1UZ

EPA CompTox

DTXSID001021588


InChI Key	ZADJRRFMOOACHL-WQICJITCSA-N
Smiles	CCOC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(c2ccc(F)cc2)c3ccccc3OC14CCCC4
InChI	InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1

InChI Key

ZADJRRFMOOACHL-WQICJITCSA-N

Smiles

CCOC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(c2ccc(F)cc2)c3ccccc3OC14CCCC4

InChI

InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1

Property Name	Value
Molecular Formula	C28H31F1O5
Molecular Weight	466.22
AlogP	4.95
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	75.99
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H31F1O5

Molecular Weight

466.22

AlogP

4.95

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

75.99

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	132017-01-7
NORMAN SUSDAT
FDA SRS	057SF9C1UZ

Resources

Reference

CAS NUMBER

132017-01-7

NORMAN SUSDAT

FDA SRS

057SF9C1UZ

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

BERVASTATIN

Structure

Physicochemical Descriptors

Cross References