EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A6478ODO9X
EPA CompTox	DTXSID50200093

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A6478ODO9X

EPA CompTox

DTXSID50200093


InChI Key	ARVGMISWLZPBCH-XHVHEOSNSA-N
Smiles	CCC(CCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
InChI	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21+,23-,25+,26-,27+,28-,29-/m0/s1

InChI Key

ARVGMISWLZPBCH-XHVHEOSNSA-N

Smiles

CCC(CCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

InChI

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21+,23-,25+,26-,27+,28-,29-/m0/s1

Property Name	Value
Molecular Formula	C29H48O1
Molecular Weight	412.37
AlogP	7.94
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C29H48O1

Molecular Weight

412.37

AlogP

7.94

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	521-04-0
NORMAN SUSDAT
FDA SRS	A6478ODO9X
PubChem	5283634
ChemSpider	4446728.0

Resources

Reference

CAS NUMBER

521-04-0

NORMAN SUSDAT

FDA SRS

A6478ODO9X

PubChem

5283634

ChemSpider

4446728.0

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

7-DEHYDROSITOSTEROL

Structure

Physicochemical Descriptors

Cross References