EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80693651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80693651


InChI Key	KCWPGHMPJQDAAN-BLHVZGRBSA-N
Smiles	OS(O)(=O)=O.CCOC(=O)[C@@]1(N)C[C@H]1C=C.CCOC(=O)[C@@]1(N)C[C@H]1C=C
InChI	InChI=1S/C8H13NO2/c1-3-6-5-8(6,9)7(10)11-4-2/h3,6H,1,4-5,9H2,2H3/t6-,8-/m0/s1

InChI Key

KCWPGHMPJQDAAN-BLHVZGRBSA-N

Smiles

OS(O)(=O)=O.CCOC(=O)[C@@]1(N)C[C@H]1C=C.CCOC(=O)[C@@]1(N)C[C@H]1C=C

InChI

InChI=1S/C8H13NO2/c1-3-6-5-8(6,9)7(10)11-4-2/h3,6H,1,4-5,9H2,2H3/t6-,8-/m0/s1

Property Name	Value
Molecular Formula	C8H13N1O2
Molecular Weight	155.09
AlogP	0.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	52.32
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H13N1O2

Molecular Weight

155.09

AlogP

0.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

52.32

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1173807-85-6
NORMAN SUSDAT
PubChem	53373343
ChemSpider	28538461.0

Resources

Reference

CAS NUMBER

1173807-85-6

NORMAN SUSDAT

PubChem

53373343

ChemSpider

28538461.0

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

SULFURIC ACID--ETHYL (1R,2S)-1-AMINO-2-ETHENYLCYCLOPROPANE-1-CARBOXYLATE (1/2)

Structure

Physicochemical Descriptors

Cross References