EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y1IF0IR3BJ
EPA CompTox	DTXSID90183977

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y1IF0IR3BJ

EPA CompTox

DTXSID90183977


InChI Key	NJSUAAJHYPEVBZ-SHUUEZRQSA-N
Smiles	CC(O)C(O)C(O)C(O)C(=O)CO
InChI	InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3,5-9,11-13H,2H2,1H3/t3-,5+,6+,7+/m0/s1

InChI Key

NJSUAAJHYPEVBZ-SHUUEZRQSA-N

Smiles

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

InChI

InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h3,5-9,11-13H,2H2,1H3/t3-,5+,6+,7+/m0/s1

Property Name	Value
Molecular Formula	C7H14O6
Molecular Weight	194.08
AlogP	-2.99
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	118.22
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H14O6

Molecular Weight

194.08

AlogP

-2.99

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

5.0

Polar Surface Area

118.22

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	29864-54-8
NORMAN SUSDAT
FDA SRS	Y1IF0IR3BJ
PubChem	56841647
ChemSpider	21229661.0

Resources

Reference

CAS NUMBER

29864-54-8

NORMAN SUSDAT

FDA SRS

Y1IF0IR3BJ

PubChem

56841647

ChemSpider

21229661.0

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

7-DEOXY-D-ALTRO-2-HEPTULOSE

Structure

Physicochemical Descriptors

Cross References