EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K4NE48GG1Y
EPA CompTox	DTXSID3057852

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K4NE48GG1Y

EPA CompTox

DTXSID3057852


InChI Key	TXLCJMHILCSZJG-QNTYDACNSA-N
Smiles	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1
InChI	InChI=1S/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1

InChI Key

TXLCJMHILCSZJG-QNTYDACNSA-N

Smiles

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1

InChI

InChI=1S/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H40O3
Molecular Weight	412.3
AlogP	6.4
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H40O3

Molecular Weight

412.3

AlogP

6.4

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	912-57-2
NORMAN SUSDAT
FDA SRS	K4NE48GG1Y
PubChem	101905
ChemSpider	92068.0

Resources

Reference

CAS NUMBER

912-57-2

NORMAN SUSDAT

FDA SRS

K4NE48GG1Y

PubChem

101905

ChemSpider

92068.0

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

NANDROLONE CYCLOHEXYLPROPIONATE

Structure

Physicochemical Descriptors

Cross References