EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9ID44U804I
EPA CompTox	DTXSID00230764

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9ID44U804I

EPA CompTox

DTXSID00230764


InChI Key	CQYBNXGHMBNGCG-FXQIFTODSA-N
Smiles	OC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChI	InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1

InChI Key

CQYBNXGHMBNGCG-FXQIFTODSA-N

Smiles

OC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1

InChI

InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1

Property Name	Value
Molecular Formula	C9H15N1O2
Molecular Weight	169.11
AlogP	0.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	49.33
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H15N1O2

Molecular Weight

169.11

AlogP

0.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

49.33

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	80875-98-5
NORMAN SUSDAT
FDA SRS	9ID44U804I
PubChem	7408452
ChemSpider	5731148.0

Resources

Reference

CAS NUMBER

80875-98-5

NORMAN SUSDAT

FDA SRS

9ID44U804I

PubChem

7408452

ChemSpider

5731148.0

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

2-CARBOXYOCTAHYDROINDOLE, (2S,3AS,7AS)-

Structure

Physicochemical Descriptors

Cross References