EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	00NG926C95
EPA CompTox	DTXSID30867663

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

00NG926C95

EPA CompTox

DTXSID30867663


InChI Key	HAPNXLWNFLTTIE-UHFFFAOYSA-N
Smiles	CC(CCCC(C)(C)O)C=C1ccc2ccccc12
InChI	InChI=1S/C18H25NO/c1-15(7-6-12-18(2,3)20)10-13-19-14-11-16-8-4-5-9-17(16)19/h4-5,8-11,13-15,20H,6-7,12H2,1-3H3

InChI Key

HAPNXLWNFLTTIE-UHFFFAOYSA-N

Smiles

CC(CCCC(C)(C)O)C=C1ccc2ccccc12

InChI

InChI=1S/C18H25NO/c1-15(7-6-12-18(2,3)20)10-13-19-14-11-16-8-4-5-9-17(16)19/h4-5,8-11,13-15,20H,6-7,12H2,1-3H3

Property Name	Value
Molecular Formula	C18H25N1O1
Molecular Weight	271.19
AlogP	4.69
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	25.16
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H25N1O1

Molecular Weight

271.19

AlogP

4.69

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

25.16

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68527-79-7
NORMAN SUSDAT
FDA SRS	00NG926C95
PubChem	6435060
ChemSpider	4939867.0

Resources

Reference

CAS NUMBER

68527-79-7

NORMAN SUSDAT

FDA SRS

00NG926C95

PubChem

6435060

ChemSpider

4939867.0

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-OCTEN-2-OL, 8-(1H-INDOL-1-YL)-2,6-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References