EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10867343

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10867343


InChI Key	YKLKFIPZNHLBMW-UHFFFAOYSA-N
Smiles	CC(CCCC(C)(C)O)CC(n1ccc2ccccc12)n3ccc4ccccc34
InChI	InChI=1S/C26H32N2O/c1-20(9-8-16-26(2,3)29)19-25(27-17-14-21-10-4-6-12-23(21)27)28-18-15-22-11-5-7-13-24(22)28/h4-7,10-15,17-18,20,25,29H,8-9,16,19H2,1-3H3

InChI Key

YKLKFIPZNHLBMW-UHFFFAOYSA-N

Smiles

CC(CCCC(C)(C)O)CC(n1ccc2ccccc12)n3ccc4ccccc34

InChI

InChI=1S/C26H32N2O/c1-20(9-8-16-26(2,3)29)19-25(27-17-14-21-10-4-6-12-23(21)27)28-18-15-22-11-5-7-13-24(22)28/h4-7,10-15,17-18,20,25,29H,8-9,16,19H2,1-3H3

Property Name	Value
Molecular Formula	C26H32N2O1
Molecular Weight	388.25
AlogP	6.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	30.09
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H32N2O1

Molecular Weight

388.25

AlogP

6.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

30.09

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	67801-36-9
NORMAN SUSDAT
PubChem	106826
ChemSpider	96129.0

Resources

Reference

CAS NUMBER

67801-36-9

NORMAN SUSDAT

PubChem

106826

ChemSpider

96129.0

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...

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Last update: Monday, 3 November 2025

1H-INDOLE-1-HEPTANOL, .ETA.-1H-INDOL-1-YL-.ALPHA.,.ALPHA.,.EPSILON.-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References