EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	E4RVK67Z33
EPA CompTox	DTXSID101319081

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

E4RVK67Z33

EPA CompTox

DTXSID101319081


InChI Key	FXFBVZOJVHCEDO-IECVIRLLSA-N
Smiles	C1C[C@]2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O
InChI	InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7-/m1/s1

InChI Key

FXFBVZOJVHCEDO-IECVIRLLSA-N

Smiles

C1C[C@]2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O

InChI

InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7-/m1/s1

Property Name	Value
Molecular Formula	C7H13NO4
Molecular Weight	175.08
AlogP	-2.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Polar Surface Area	92.95
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H13NO4

Molecular Weight

175.08

AlogP

-2.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Polar Surface Area

92.95

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	178231-95-3
NORMAN SUSDAT
FDA SRS	E4RVK67Z33
PubChem	10313337
ChemSpider	8488802.0

Resources

Reference

CAS NUMBER

178231-95-3

NORMAN SUSDAT

FDA SRS

E4RVK67Z33

PubChem

10313337

ChemSpider

8488802.0

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

CALYSTEGINE B3

Structure

Physicochemical Descriptors

Cross References