EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	1C6V77QF41
EPA CompTox	DTXSID6026294

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

1C6V77QF41

EPA CompTox

DTXSID6026294


InChI Key	QYSXJUFSXHHAJI-YRZJJWOYSA-N
Smiles	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1/C[C@@H](O)CCC1=C
InChI	InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

InChI Key

QYSXJUFSXHHAJI-YRZJJWOYSA-N

Smiles

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1/C[C@@H](O)CCC1=C

InChI

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

Property Name	Value
Molecular Formula	C27H44O1
Molecular Weight	384.34
AlogP	7.62
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C27H44O1

Molecular Weight

384.34

AlogP

7.62

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	67-97-0
NORMAN SUSDAT
FDA SRS	1C6V77QF41
PubChem	5280795
ChemSpider	4444353.0

Resources

Reference

CAS NUMBER

67-97-0

NORMAN SUSDAT

FDA SRS

1C6V77QF41

PubChem

5280795

ChemSpider

4444353.0

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

VITAMIN D3

Structure

Physicochemical Descriptors

Cross References