EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID3022906

Keyword(s):

Drinking Water Chemicals ; Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID3022906


InChI Key	SNPLKNRPJHDVJA-UHFFFAOYSA-N
Smiles	CC(C)(CO)C(C(=O)NCCCO)O
InChI	InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

InChI Key

SNPLKNRPJHDVJA-UHFFFAOYSA-N

Smiles

CC(C)(CO)C(C(=O)NCCCO)O

InChI

InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

Property Name	Value
Molecular Formula	C9H19N1O4
Molecular Weight	205.13
AlogP	-0.3
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	93.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H19N1O4

Molecular Weight

205.13

AlogP

-0.3

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

93.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	81-13-0
NORMAN SUSDAT
PubChem	4678
ChemSpider	4516.0

Resources

Reference

CAS NUMBER

81-13-0

NORMAN SUSDAT

PubChem

4678

ChemSpider

4516.0

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

DEXPANTHENOL (PANTHENOL)

Structure

Physicochemical Descriptors

Cross References