EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID80608922

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID80608922


InChI Key	BCUMFFLWJNKNOU-YSXIEMCBSA-N
Smiles	CC1=CC=[C@]([C@H]2CC[C@H]([C@H]3CC[C@H](C=C)CC3)CC2)C=C1
InChI	InChI=1S/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3/t17-,19-,20-,21-

InChI Key

BCUMFFLWJNKNOU-YSXIEMCBSA-N

Smiles

CC1=CC=[C@]([C@H]2CC[C@H]([C@H]3CC[C@H](C=C)CC3)CC2)C=C1

InChI

InChI=1S/C21H30/c1-3-17-6-10-19(11-7-17)21-14-12-20(13-15-21)18-8-4-16(2)5-9-18/h3-5,8-9,17,19-21H,1,6-7,10-15H2,2H3/t17-,19-,20-,21-

Property Name	Value
Molecular Formula	C21H30
Molecular Weight	282.23
AlogP	6.26
Number of Rotational Bond	3.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C21H30

Molecular Weight

282.23

AlogP

6.26

Number of Rotational Bond

3.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	155041-85-3
NORMAN SUSDAT
PubChem	20580010
ChemSpider	19647652.0

Resources

Reference

CAS NUMBER

155041-85-3

NORMAN SUSDAT

PubChem

20580010

ChemSpider

19647652.0

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

(TRANS(TRANS))-4'-VINYL-4-(4-METHYLPHENYL)BICYCLOHEXYL

Structure

Physicochemical Descriptors

Cross References