EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
UNII	BJZ451DI42
EPA CompTox	DTXSID80657657

Keyword(s):

Surfactants

Molecule Category

Free-form

UNII

BJZ451DI42

EPA CompTox

DTXSID80657657


InChI Key	PQHYOGIRXOKOEJ-UHFFFAOYSA-N
Smiles	C(C(C(=O)O)NC(CC(=O)O)C(=O)O)C(=O)O
InChI	InChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

InChI Key

PQHYOGIRXOKOEJ-UHFFFAOYSA-N

Smiles

C(C(C(=O)O)NC(CC(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

Property Name	Value
Molecular Formula	C8H11NO8
Molecular Weight	249.05
AlogP	-1.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	161.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H11NO8

Molecular Weight

249.05

AlogP

-1.57

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

161.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	7408-20-0
NORMAN SUSDAT
FDA SRS	BJZ451DI42
PubChem	131409
ChemSpider	116149.0

Resources

Reference

CAS NUMBER

7408-20-0

NORMAN SUSDAT

FDA SRS

BJZ451DI42

PubChem

131409

ChemSpider

116149.0

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

IMINODISUCCINIC ACID

Structure

Physicochemical Descriptors

Cross References