EcoDrugPlus


Keyword(s):	Smoke compounds
Molecule Category	Free-form
UNII	FF31XTR2N4
EPA CompTox	DTXSID60884580

Keyword(s):

Smoke compounds

Molecule Category

Free-form

UNII

FF31XTR2N4

EPA CompTox

DTXSID60884580


InChI Key	AFPLNGZPBSKHHQ-MEGGAXOGSA-N
Smiles	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO
InChI	InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+

InChI Key

AFPLNGZPBSKHHQ-MEGGAXOGSA-N

Smiles

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO

InChI

InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+

Property Name	Value
Molecular Formula	C45H74O
Molecular Weight	630.57
AlogP	14.76
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	25.0
Polar Surface Area	20.23
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C45H74O

Molecular Weight

630.57

AlogP

14.76

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

25.0

Polar Surface Area

20.23

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	13190-97-1
NORMAN SUSDAT
FDA SRS	FF31XTR2N4

Resources

Reference

CAS NUMBER

13190-97-1

NORMAN SUSDAT

FDA SRS

FF31XTR2N4

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

2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAEN-1-OL, 3,7,11,15,19,23,27,31,35-NONAMETHYL-, (2E,6E,10E,14E,18E,22E,26E,30E)-

Structure

Physicochemical Descriptors

Cross References