EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TPN3UW6G6Q
EPA CompTox	DTXSID0061456

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TPN3UW6G6Q

EPA CompTox

DTXSID0061456


InChI Key	NDICMYVRYUEIEM-UHFFFAOYSA-N
Smiles	CCNCCOS(=O)(=O)O
InChI	InChI=1S/C4H11NO4S/c1-2-5-3-4-9-10(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)

InChI Key

NDICMYVRYUEIEM-UHFFFAOYSA-N

Smiles

CCNCCOS(=O)(=O)O

InChI

InChI=1S/C4H11NO4S/c1-2-5-3-4-9-10(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)

Property Name	Value
Molecular Formula	C4H11N1O4S1
Molecular Weight	169.04
AlogP	-0.58
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	75.63
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H11N1O4S1

Molecular Weight

169.04

AlogP

-0.58

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

75.63

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	1072-03-3
NORMAN SUSDAT
FDA SRS	TPN3UW6G6Q
PubChem	101958
ChemSpider	92112.0

Resources

Reference

CAS NUMBER

1072-03-3

NORMAN SUSDAT

FDA SRS

TPN3UW6G6Q

PubChem

101958

ChemSpider

92112.0

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

ETHANOL, 2-(ETHYLAMINO)-, HYDROGEN SULFATE (ESTER)

Structure

Physicochemical Descriptors

Cross References