EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9L6M5TH46B
EPA CompTox	DTXSID60880249

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9L6M5TH46B

EPA CompTox

DTXSID60880249


InChI Key	XWLXKKNPFMNSFA-HGQWONQESA-N
Smiles	CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
InChI	InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

InChI Key

XWLXKKNPFMNSFA-HGQWONQESA-N

Smiles

CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12

InChI

InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

Property Name	Value
Molecular Formula	C25H40O6
Molecular Weight	436.28
AlogP	4.11
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	104.06
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H40O6

Molecular Weight

436.28

AlogP

4.11

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

104.06

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	121009-77-6
NORMAN SUSDAT
FDA SRS	9L6M5TH46B
PubChem	64718
ChemSpider	58263.0

Resources

Reference

CAS NUMBER

121009-77-6

NORMAN SUSDAT

FDA SRS

9L6M5TH46B

PubChem

64718

ChemSpider

58263.0

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

SIMVASTATIN CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References