EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZS6D2ITA30
EPA CompTox	DTXSID00156854

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZS6D2ITA30

EPA CompTox

DTXSID00156854


InChI Key	AHMMSNQYOPMLSX-CNQKSJKFSA-N
Smiles	CC12CC[C@H]3C(CCC4=CC(=O)C=CC34C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C
InChI	InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1

InChI Key

AHMMSNQYOPMLSX-CNQKSJKFSA-N

Smiles

CC12CC[C@H]3C(CCC4=CC(=O)C=CC34C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C

InChI

InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1

Property Name	Value
Molecular Formula	C30H44O3
Molecular Weight	452.33
AlogP	7.51
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	43.37
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C30H44O3

Molecular Weight

452.33

AlogP

7.51

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

43.37

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	13103-34-9
NORMAN SUSDAT
FDA SRS	ZS6D2ITA30
PubChem	11954310
ChemSpider	10128605.0

Resources

Reference

CAS NUMBER

13103-34-9

NORMAN SUSDAT

FDA SRS

ZS6D2ITA30

PubChem

11954310

ChemSpider

10128605.0

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, 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

BOLDENONE UNDECYLENATE

Structure

Physicochemical Descriptors

Cross References